ChemSpider 2D Image | Duocarmycin | C26H25N3O8

Duocarmycin

  • Molecular FormulaC26H25N3O8
  • Average mass507.492 Da
  • Monoisotopic mass507.164154 Da
  • ChemSpider ID9937614

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R,3bR,4aS)-2-Méthyl-3,8-dioxo-6-[(5,6,7-triméthoxy-1H-indol-2-yl)carbonyl]-1,2,3,4,4a,5,6,8-octahydrocyclopropa[c]pyrrolo[3,2-e]indole-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
118292-34-5 [RN]
Cyclopropa[c]pyrrolo[3,2-e]indole-2-carboxylic acid, 1,2,3,4,4a,5,6,8-octahydro-2-methyl-3,8-dioxo-6-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-, methyl ester, (2R,3bR,4aS)- [ACD/Index Name]
Duocarmycin
Duocarmycin A
Methyl (2R,3bR,4aS)-2-methyl-3,8-dioxo-6-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-1,2,3,4,4a,5,6,8-octahydrocyclopropa[c]pyrrolo[3,2-e]indole-2-carboxylate [ACD/IUPAC Name]
Methyl (6R,7bR,8aS)-1,2,4,5,6,7,8,8a-octahydro-6-methyl-4,7-dioxo-2-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]cyclopropa[c]pyrrolo[3,2-e]indole-6-carboxylate
Methyl-(2R,3bR,4aS)-2-methyl-3,8-dioxo-6-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-1,2,3,4,4a,5,6,8-octahydrocyclopropa[c]pyrrolo[3,2-e]indol-2-carboxylat [German] [ACD/IUPAC Name]
(6R,7bR,8aS)-Methyl 6-methyl-4,7-dioxo-2-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2,4,5,6,7,8,8a-octahydrocyclopropa[c]pyrrolo[3,2-e]indole-6-carboxylate
DUMA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PJV9990868 [DBID]
UNII:PJV9990868 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 779.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.5±3.0 kJ/mol
Flash Point: 425.4±32.9 °C
Index of Refraction: 1.691
Molar Refractivity: 127.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.04
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.28
ACD/KOC (pH 5.5): 41.55
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.28
ACD/KOC (pH 7.4): 41.55
Polar Surface Area: 136 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 74.5±5.0 dyne/cm
Molar Volume: 333.2±5.0 cm3

Click to predict properties on the Chemicalize site


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