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Midecamycin
35457-80-8 | DTXSID5045463

Searched by CAS-RN: Found 1 result for '35457-80-8'.

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Intrinsic Properties

Molecular Formula: C41H67NO15

Average Mass: 813.979 g/mol

Monoisotopic Mass: 813.451070 g/mol

Structural Identifiers

IUPAC Name: (4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2S,3R,4R,5S,6R)-4-(Dimethylamino)-3-hydroxy-5-{[(2S,4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-(propanoyloxy)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl propanoate (non-preferred name)

SMILES: CCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](OC(=O)CC)[C@@H]2OC)[C@H](O)[C@H]1N(C)C

InChI String: InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15+/t23-,24-,25-,26+,27+,28+,29-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1

InChIKey: DMUAPQTXSSNEDD-QALJCMCCSA-N

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Structural Skeleton Full Structure

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Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID5045463 (accessed July 22, 2018), Midecamycin

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

2.89 (5)

-

2.85

-

2.46 to 3.53

-

Water Solubility

-

5.23e-04 (4)

-

1.41e-04

-

3.44e-07 to 1.81e-03

mol/L

Density

-

1.24 (2)

-

1.24

-

1.22 to 1.25

g/cm^3

Flash Point

-

481 (2)

-

481

-

480 to 482

°C

Melting Point

-

183 (4)

-

133

-

117 to 350

°C

Boiling Point

-

629 (5)

-

608

-

317 to 882

°C

Surface Tension

-

51.5 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.61e-11 (4)

-

1.75e-13

-

0.0 to 6.40e-11

mmHg

LogKoa: Octanol-Air

-

9.59 (1)

- - - - -

Henry's Law

-

5.05e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.54 (1)

- - - - -

Molar Refractivity

-

208 (1)

- - - -

cm^3

Molar Volume

-

668 (1)

- - - -

cm^3

Polarizability

-

82.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.89 (5)

2.85

2.46 to 3.53

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.74

Not Available

Not Available

NICEATM

2.46

Not Available

Available

ACD/Labs Consensus

2.89

Not Available

Not Available

ACD/Labs

3.53

Not Available

Not Available

OPERA

2.85

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.23e-04 (4)

1.41e-04

3.44e-07 to 1.81e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.44e-07 mol/L

Not Available

Not Available

NICEATM

1.81e-03 mol/L

Not Available

Available

OPERA

1.90e-04 mol/L

OPERA Model Report

Available

TEST

9.06e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.24 (2)

1.24

1.22 to 1.25

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.22 g/cm^3

Not Available

Not Available

TEST

1.25 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

481 (2)

481

480 to 482

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

482 °C

Not Available

Not Available

TEST

480 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

183 (4)

133

117 to 350

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

350 °C

Not Available

Not Available

NICEATM

143 °C

Not Available

Available

OPERA

122 °C

OPERA Model Report

Available

TEST

117 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

629 (5)

608

317 to 882

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

882 °C

Not Available

Not Available

NICEATM

317 °C

Not Available

Available

ACD/Labs

874 °C

Not Available

Not Available

OPERA

462 °C

OPERA Model Report

Available

TEST

608 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

51.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

51.5 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.61e-11 (4)

1.75e-13

0.0 to 6.40e-11

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.50e-13 mmHg

Not Available

Available

ACD/Labs

0.0 mmHg

Not Available

Not Available

OPERA

6.40e-11 mmHg

OPERA Model Report

Available

TEST

2.57e-16 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.59 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.59

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.05e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.05e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.54

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

208 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

208 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

668 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

668 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

82.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

82.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

31300 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.86e-10 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

13.5 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.39e-01 (1)

- - - -

days

Bioconcentration Factor

-

2.50 (2)

-

2.50

-

4.66e-04 to 5.00

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

31300 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

31300 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.86e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.86e-10 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

13.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

13.5 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.39e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.39e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2.50 (2)

2.50

4.66e-04 to 5.00

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.66e-04

Not Available

Available

OPERA

5.00

OPERA Model Report

Available

Found 22 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Midecamycin
(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2S,3R,4R,5S,6R)-4-(Dimethylamino)-3-hydroxy-5-{[(2S,4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-(propanoyloxy)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl propanoate (non-preferred name)
35457-80-8 Active CAS-RN
Antibiotic SF 837
Antibiotic SF 837 A1
Antibiotic YL 704 B1
EINECS 252-578-0
Espinomycin A
Medemycin
Midecamycin A(sub 1)
Mydecamycin
NSC 154011
Platenomycin B1
Turimycin P3
Turimycin P(sub 3)
Madecacine
Macro-Dil
Macropen
Midecamicina
Midecamycine
Midecamycinum
UNII-N34Z0Y5UH7 FDA Registry Number
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

1014th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

8.32e-07

5.60e-05

Ages 12-19

6.20e-07

5.40e-05

Ages 20-65

6.81e-07

5.41e-05

Ages 65+

5.17e-07

5.13e-05

BMI > 30

4.70e-07

4.78e-05

BMI < 30

6.19e-07

3.18e-05

Repro. Age Females

5.80e-07

4.85e-05

Females

5.31e-07

4.67e-05

Males

5.92e-07

3.31e-05

Total

6.17e-07

3.57e-05

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Executive Summary

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