Success!

Failed to copy.

Cyclic-(GVCRCICTRGFCRCLCRR)
251442-64-5 | DTXSID60179822

Searched by CAS-RN: Found 1 result for '251442-64-5'.

Image not found
Intrinsic Properties

Molecular Formula: C82H137N33O19S6

Average Mass: 2081.57 g/mol

Monoisotopic Mass: 2079.909276 g/mol

Structural Identifiers

IUPAC Name: N,N',N'',N''',N''''-{[(1R,4S,7R,10S,16S,19S,22R,25S,28R,31S,34R,37S,43S,46S,49R,52S)-37-Benzyl-52-[(2S)-butan-2-yl]-46-[(1R)-1-hydroxyethyl]-25-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54-octadecaoxo-10-(propan-2-yl)-56,57,60,61,64,65-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecaazatetracyclo[26.26.4.4~7,22~.4~34,49~]hexahexacontane-4,16,19,31,43-pentayl]penta(propane-3,1-diyl)}pentaguanidine

SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2

InChI String: InChI=1S/C82H137N33O19S6/c1-8-41(6)60-76(133)112-56-38-140-136-34-52(110-68(125)50(30-43-17-10-9-11-18-43)100-57(117)31-98-63(120)45(20-13-25-94-79(85)86)105-77(134)61(42(7)116)115-74(56)131)70(127)103-47(22-15-27-96-81(89)90)65(122)107-53-35-137-139-37-55(73(130)114-60)108-66(123)48(23-16-28-97-82(91)92)104-71(128)54-36-138-135-33-51(109-67(124)49(29-39(2)3)106-72(53)129)69(126)102-46(21-14-26-95-80(87)88)64(121)101-44(19-12-24-93-78(83)84)62(119)99-32-58(118)113-59(40(4)5)75(132)111-54/h9-11,17-18,39-42,44-56,59-61,116H,8,12-16,19-38H2,1-7H3,(H,98,120)(H,99,119)(H,100,117)(H,101,121)(H,102,126)(H,103,127)(H,104,128)(H,105,134)(H,106,129)(H,107,122)(H,108,123)(H,109,124)(H,110,125)(H,111,132)(H,112,133)(H,113,118)(H,114,130)(H,115,131)(H4,83,84,93)(H4,85,86,94)(H4,87,88,95)(H4,89,90,96)(H4,91,92,97)/t41-,42+,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,59-,60-,61-/m0/s1

InChIKey: BEOLWJVNPROZQJ-AQSKNYQYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID60179822 (accessed May 21, 2018), Cyclic-(GVCRCICTRGFCRCLCRR)

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

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

-4.07 (3)

-

1.75

-

-17.1 to 3.13

-

Water Solubility

-

2.84e-02 (3)

-

1.17e-04

-

8.81e-13 to 8.51e-02

mol/L

Melting Point

-

269 (3)

-

254

-

203 to 350

°C

Boiling Point

-

1400 (3)

-

314

-

263 to 3610

°C

Vapor Pressure

-

1.01e-09 (2)

-

1.01e-09

-

5.65e-31 to 2.02e-09

mmHg

LogKoa: Octanol-Air

-

9.66 (1)

- - - - -

Henry's Law

-

2.78e-11 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-4.07 (3)

1.75

-17.1 to 3.13

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-17.1

Not Available

Not Available

NICEATM

3.13

Not Available

Available

OPERA

1.75

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.84e-02 (3)

1.17e-04

8.81e-13 to 8.51e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

8.51e-02 mol/L

Not Available

Not Available

NICEATM

8.81e-13 mol/L

Not Available

Available

OPERA

1.17e-04 mol/L

OPERA Model Report

Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

269 (3)

254

203 to 350

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

350 °C

Not Available

Not Available

NICEATM

254 °C

Not Available

Available

OPERA

203 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

1400 (3)

314

263 to 3610

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3610 °C

Not Available

Not Available

NICEATM

314 °C

Not Available

Available

OPERA

263 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.01e-09 (2)

1.01e-09

5.65e-31 to 2.02e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.65e-31 mmHg

Not Available

Available

OPERA

2.02e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.66 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.66

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.78e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.78e-11 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

31100 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.85e-10 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

643 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.34e-01 (1)

- - - -

days

Bioconcentration Factor

-

7.24 (2)

-

7.24

-

5.49 to 8.99

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

31100 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

31100 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.85e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.85e-10 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

643 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

643 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.34e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.34e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

7.24 (2)

7.24

5.49 to 8.99

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.99

Not Available

Available

OPERA

5.49

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Cyclic-(GVCRCICTRGFCRCLCRR)
N,N',N'',N''',N''''-{[(1R,4S,7R,10S,16S,19S,22R,25S,28R,31S,34R,37S,43S,46S,49R,52S)-37-Benzyl-52-[(2S)-butan-2-yl]-46-[(1R)-1-hydroxyethyl]-25-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54-octadecaoxo-10-(propan-2-yl)-56,57,60,61,64,65-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecaazatetracyclo[26.26.4.4~7,22~.4~34,49~]hexahexacontane-4,16,19,31,43-pentayl]penta(propane-3,1-diyl)}pentaguanidine
Guanidine, N,N''',N'''''',N''''''''',N''''''''''''-[[(1R,4S,7R,10S,16S,19S,22R,25S,28R,31S,34R,37S,43S,46S,49R,52S)-46-[(1R)-1-hydroxyethyl]-10-(1-methylethyl)-52-[(1S)-1-methylpropyl]-25-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54-octadecaoxo-37-(phenylmethyl)-56,57,60,61,64,65-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecaazatetracyclo[26.26.4.4~7,22~.4~34,49~]hexahexacontane-4,16,19,31,43-pentayl]penta-3,1-propanediyl]pentakis-
251442-64-5 Active CAS-RN
theta-Defensin 1
Imgnotfound
Imgnotfound
Imgnotfound
Imgnotfound

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

Imgnotfound

PubChem Articles

Select Term:

AND

AND

Edit the Query Before Querying ()

You have hit the max of 255 characters for this query.

PubChem Patents

Loading Image

Searched with a similarity threshold of 0.8

Executive Summary

Imgnotfound