ChemSpider 2D Image | Methyl (2R,8S)-4-hydroxy-2,8-dimethyl-1-oxo-6-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-1,2,3,6,7,8-hexahydropyrrolo[3,2-e]indole-2-carboxylate | C26H27N3O8

Methyl (2R,8S)-4-hydroxy-2,8-dimethyl-1-oxo-6-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-1,2,3,6,7,8-hexahydropyrrolo[3,2-e]indole-2-carboxylate

  • Molecular FormulaC26H27N3O8
  • Average mass509.508 Da
  • Monoisotopic mass509.179810 Da
  • ChemSpider ID4450356

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,8S)-4-Hydroxy-2,8-diméthyl-1-oxo-6-[(5,6,7-triméthoxy-1H-indol-2-yl)carbonyl]-1,2,3,6,7,8-hexahydropyrrolo[3,2-e]indole-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
4-HYDROXY-2,8-DIMETHYL-1-OXO-6-(4,5,6-TRIMETHOXY-1H-INDOLE-2-CARBONYL)-1,2,3,6,7,8-HEXAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOXYLIC ACID METHYL ESTER
Methyl (2R,8S)-4-hydroxy-2,8-dimethyl-1-oxo-6-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-1,2,3,6,7,8-hexahydropyrrolo[3,2-e]indole-2-carboxylate [ACD/IUPAC Name]
Methyl-(2R,8S)-4-hydroxy-2,8-dimethyl-1-oxo-6-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-1,2,3,6,7,8-hexahydropyrrolo[3,2-e]indol-2-carboxylat [German] [ACD/IUPAC Name]
Pyrrolo[3,2-e]indole-2-carboxylic acid, 1,2,3,6,7,8-hexahydro-4-hydroxy-2,8-dimethyl-1-oxo-6-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-, methyl ester, (2R,8S)- [ACD/Index Name]
DUO
Duocarmycin
Duocarmycin A

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

Density: 1.4±0.1 g/cm3
Boiling Point: 731.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.5±3.0 kJ/mol
Flash Point: 396.0±32.9 °C
Index of Refraction: 1.642
Molar Refractivity: 132.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.47
ACD/KOC (pH 5.5): 401.50
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 29.86
ACD/KOC (pH 7.4): 393.48
Polar Surface Area: 139 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 58.6±3.0 dyne/cm
Molar Volume: 367.1±3.0 cm3

Click to predict properties on the Chemicalize site


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