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Tylosin 3-Acetate
63409-10-9 | DTXSID70858550

Searched by Approved Name: Found 1 result for 'PUBCHEM_71752879'.

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Intrinsic Properties

Molecular Formula: C48H79NO18

Average Mass: 958.149 g/mol

Monoisotopic Mass: 957.529715 g/mol

Structural Identifiers

IUPAC Name: (4R,5S,6S,7R,9R,11E,13E,16R)-15-{[(6-Deoxy-2,3-di-O-methyl-beta-D-allopyranosyl)oxy]methyl}-6-{[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyl]oxy}-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl acetate

SMILES: CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\C1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC

InChI String: InChI=1S/C48H79NO18/c1-14-34-32(23-60-47-44(59-13)43(58-12)39(54)27(5)62-47)19-24(2)15-16-33(52)25(3)20-31(17-18-50)41(26(4)35(64-30(8)51)21-36(53)65-34)67-46-40(55)38(49(10)11)42(28(6)63-46)66-37-22-48(9,57)45(56)29(7)61-37/h15-16,18-19,25-29,31-32,34-35,37-47,54-57H,14,17,20-23H2,1-13H3/b16-15+,24-19+/t25-,26+,27-,28-,29+,31+,32?,34-,35-,37+,38-,39-,40-,41-,42-,43-,44-,45+,46+,47-,48-/m1/s1

InChIKey: SXJMWODQOMKONK-AXZSYZCLSA-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/DTXSID70858550 (accessed April 24, 2018), Tylosin 3-Acetate

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

-

2.92 (4)

-

2.80

-

2.15 to 3.92

-

Water Solubility

-

1.89e-04 (3)

-

1.88e-04

-

1.05e-04 to 2.72e-04

mol/L

Density

-

1.28 (1)

- - - -

g/cm^3

Flash Point

-

540 (2)

-

540

-

532 to 548

°C

Melting Point

-

144 (3)

-

139

-

125 to 168

°C

Boiling Point

-

610 (4)

-

570

-

318 to 982

°C

Vapor Pressure

-

4.31e-11 (3)

-

2.42e-15

-

0.0 to 1.29e-10

mmHg

LogKoa: Octanol-Air

-

9.58 (1)

- - - - -

Henry's Law

-

8.89e-10 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.92 (4)

2.80

2.15 to 3.92

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.15

Not Available

Available

ACD/Labs Consensus

2.77

Not Available

Not Available

ACD/Labs

3.92

Not Available

Not Available

OPERA

2.83

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.89e-04 (3)

1.88e-04

1.05e-04 to 2.72e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.72e-04 mol/L

Not Available

Available

OPERA

1.88e-04 mol/L

OPERA Model Report

Available

TEST

1.05e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.28 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.28 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

540 (2)

540

532 to 548

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

548 °C

Not Available

Not Available

TEST

532 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

144 (3)

139

125 to 168

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

168 °C

Not Available

Available

OPERA

139 °C

OPERA Model Report

Available

TEST

125 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

610 (4)

570

318 to 982

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

318 °C

Not Available

Available

ACD/Labs

982 °C

Not Available

Not Available

OPERA

463 °C

OPERA Model Report

Available

TEST

676 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.31e-11 (3)

2.42e-15

0.0 to 1.29e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.42e-15 mmHg

Not Available

Available

ACD/Labs

0.0 mmHg

Not Available

Not Available

OPERA

1.29e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.58 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.58

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

8.89e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.89e-10 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

31500 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.05e-10 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

13.5 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.38e-01 (1)

- - - -

days

Bioconcentration Factor

-

5.01 (2)

-

5.01

-

8.95e-06 to 10.0

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

31500 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

31500 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.05e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.05e-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

3.38e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.38e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

5.01 (2)

5.01

8.95e-06 to 10.0

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.95e-06

Not Available

Available

OPERA

10.0

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Tylosin 3-Acetate
(4R,5S,6S,7R,9R,11E,13E,16R)-15-{[(6-Deoxy-2,3-di-O-methyl-beta-D-allopyranosyl)oxy]methyl}-6-{[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyl]oxy}-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl acetate
Oxacyclohexadeca-11,13-diene-7-acetaldehyde, 4-(acetyloxy)-15-[[(6-deoxy-2,3-di-O-methyl-beta-D-allopyranosyl)oxy]methyl]-6-[[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyl]oxy]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-, (4R,5S,6S,7R,9R,11E,13E,16R)-
63409-10-9 Active CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

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Executive Summary

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