ChemSpider 2D Image | (4aS,6aS,12bS,12cR)-9-[(S)-(3,3-Dimethyl-2-oxiranyl)(hydroxy)methyl]-4a-hydroxy-4,4,12b,12c-tetramethyl-8-(3-methyl-2-buten-1-yl)-1,4,4a,5,6,6a,7,12,12b,12c-decahydrobenzo[6,7]indeno[1,2-b]indol-3(2H) -one | C33H45NO4

(4aS,6aS,12bS,12cR)-9-[(S)-(3,3-Dimethyl-2-oxiranyl)(hydroxy)methyl]-4a-hydroxy-4,4,12b,12c-tetramethyl-8-(3-methyl-2-buten-1-yl)-1,4,4a,5,6,6a,7,12,12b,12c-decahydrobenzo[6,7]indeno[1,2-b]indol-3(2H) -one

  • Molecular FormulaC33H45NO4
  • Average mass519.715 Da
  • Monoisotopic mass519.334839 Da
  • ChemSpider ID9773600

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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(4aS,6aS,12bS,12cR)-9-[(S)-(3,3-Dimethyl-2-oxiranyl)(hydroxy)methyl]-4a-hydroxy-4,4,12b,12c-tetramethyl-8-(3-methyl-2-buten-1-yl)-1,4,4a,5,6,6a,7,12,12b,12c-decahydrobenzo[6,7]indeno[1,2-b]indol-3(2H) -on [German] [ACD/IUPAC Name]
(4aS,6aS,12bS,12cR)-9-[(S)-(3,3-Dimethyl-2-oxiranyl)(hydroxy)methyl]-4a-hydroxy-4,4,12b,12c-tetramethyl-8-(3-methyl-2-buten-1-yl)-1,4,4a,5,6,6a,7,12,12b,12c-decahydrobenzo[6,7]indeno[1,2-b]indol-3(2H) -one [ACD/IUPAC Name]
(4aS,6aS,12bS,12cR)-9-[(S)-(3,3-Diméthyl-2-oxiranyl)(hydroxy)méthyl]-4a-hydroxy-4,4,12b,12c-tétraméthyl-8-(3-méthyl-2-butén-1-yl)-1,4,4a,5,6,6a,7,12,12b,12c-décahydrobenzo[6,7]indéno[1,2-b]indol-3(2H) -one [French] [ACD/IUPAC Name]
Benz[6,7]indeno[1,2-b]indol-3(2H)-one, 9-[(S)-(3,3-dimethyloxiranyl)hydroxymethyl]-1,4,4a,5,6,6a,7,12,12b,12c-decahydro-4a-hydroxy-4,4,12b,12c-tetramethyl-8-(3-methyl-2-buten-1-yl)-, (4aS,6aS,12bS,12c R)- [ACD/Index Name]
sespendole

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

Density: 1.2±0.1 g/cm3
Boiling Point: 654.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.3±3.0 kJ/mol
Flash Point: 349.8±31.5 °C
Index of Refraction: 1.612
Molar Refractivity: 151.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 5.94
ACD/LogD (pH 5.5): 5.66
ACD/BCF (pH 5.5): 11829.57
ACD/KOC (pH 5.5): 28643.05
ACD/LogD (pH 7.4): 5.66
ACD/BCF (pH 7.4): 11829.60
ACD/KOC (pH 7.4): 28643.12
Polar Surface Area: 86 Å2
Polarizability: 60.2±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 436.6±3.0 cm3

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