ChemSpider 2D Image | crocacin A | C31H42N2O6

crocacin A

  • Molecular FormulaC31H42N2O6
  • Average mass538.675 Da
  • Monoisotopic mass538.304260 Da
  • ChemSpider ID4977633

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

157698-34-5 [RN]
crocacin A
Glycine, N-[(2Z,5Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-1-oxo-11-phenyl-2,4,10-undecatrien-1-yl]amino]-1-oxo-2,5-hexadien-1-yl]-, methyl ester [ACD/Index Name]
Methyl N-[(2Z,5Z)-6-{[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenyl-2,4,10-undecatrienoyl]amino}-2,5-hexadienoyl]glycinate [ACD/IUPAC Name]
Methyl-N-[(2Z,5Z)-6-{[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenyl-2,4,10-undecatrienoyl]amino}-2,5-hexadienoyl]glycinat [German] [ACD/IUPAC Name]
N-[(2Z,5Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-Dimethoxy-3,6,8-trimethyl-1-oxo-11-phenyl-2,4,10-undecatrien-1-yl]amino]-1-oxo-2,5-hexadien-1-yl]glycine methyl ester
N-[(2Z,5Z)-6-{[(2E,4E,6S,7S,8R,9S,10E)-7,9-Diméthoxy-3,6,8-triméthyl-11-phényl-2,4,10-undecatrienoyl]amino}-2,5-hexadienoyl]glycinate de méthyle [French] [ACD/IUPAC Name]
[(2Z,5Z)-6-((6S,7S,8S,9S)-(2E,4E,10E)-7,9-Dimethoxy-3,6,8-trimethyl-11-phenyl-undeca-2,4,10-trienoylamino)-hexa-2,5-dienoylamino]-acetic acid, methyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL487367/
Methyl 2-[6-((2E,4E,10E)(6S,7S,9S,8R)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoylamino)(2Z,5Z)hexa-2,5-dienoylamino]acetate

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS108091 [DBID]
AIDS-108091 [DBID]
AIDS108104 [DBID]
AIDS-108104 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 734.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.1±3.0 kJ/mol
Flash Point: 397.8±32.9 °C
Index of Refraction: 1.542
Molar Refractivity: 156.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 231.04
ACD/KOC (pH 5.5): 1712.13
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 231.04
ACD/KOC (pH 7.4): 1712.10
Polar Surface Area: 103 Å2
Polarizability: 62.0±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 497.4±3.0 cm3

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