ChemSpider 2D Image | Methyl (2R,8S)-8-(bromomethyl)-4-hydroxy-2-methyl-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 | C26H26BrN3O8

Methyl (2R,8S)-8-(bromomethyl)-4-hydroxy-2-methyl-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 FormulaC26H26BrN3O8
  • Average mass588.404 Da
  • Monoisotopic mass587.090332 Da
  • ChemSpider ID130315
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2R,8S)-8-(Bromométhyl)-4-hydroxy-2-méthyl-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]
Methyl (2R,8S)-8-(bromomethyl)-4-hydroxy-2-methyl-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)-8-(brommethyl)-4-hydroxy-2-methyl-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, 8-(bromomethyl)-1,2,3,6,7,8-hexahydro-4-hydroxy-2-methyl-1-oxo-6-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-, methyl ester, (2R,8S)- [ACD/Index Name]
(2R,8S)-8-Bromomethyl-4-hydroxy-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2,3,6,7,8-hexahydro-pyrrolo[3,2-e]indole-2-carboxylic acid methyl ester
(2S,8S)-8-(BROMOMETHYL)-1,2,3,6,7,8-HEXAHYDRO-4-HYDROXY-2-METHYL-1-OXO-6-[(5,6,7-TRIMETHOXY-1H-INDOL-2-YL)CARBONYL]-BENZO[1,2-B:4,3-B']DIPYRROLE-2-CARBOXYLIC ACID METHYL ESTER
124325-94-6 [RN]
Benzo(1,2-b:4,3-b')dipyrrole-2-carboxylic acid, 8-(bromomethyl)-1,2,3,6,7,8-hexahydro-4-hydroxy-2-methyl-1-oxo-6-((5,6,7-trimethoxy-1H-indol-2-yl)carbonyl)-, methyl ester, (2R-trans)-
Duocarmycin B2
methyl (2R,8S)-8-(bromomethyl)-4-hydroxy-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1H,2H,3H,6H,7H,8H-pyrrolo[3,2-e]indole-2-carboxylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 777.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.1±3.0 kJ/mol
Flash Point: 423.9±32.9 °C
Index of Refraction: 1.657
Molar Refractivity: 140.3±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.27
ACD/KOC (pH 5.5): 614.94
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.75
ACD/KOC (pH 7.4): 598.09
Polar Surface Area: 139 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 61.6±3.0 dyne/cm
Molar Volume: 381.4±3.0 cm3

Click to predict properties on the Chemicalize site






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