ChemSpider 2D Image | (3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-7a,9a-Dimethyl-10-[(1S)-1-{3-[(3S)-2-methyl-3-pentanyl]-2-oxiranyl}ethyl]-3-oxohexadecahydro-1H-benzo[c]indeno[5,4-e]oxepine-5,6-diyl diacetate | C33H52O7

(3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-7a,9a-Dimethyl-10-[(1S)-1-{3-[(3S)-2-methyl-3-pentanyl]-2-oxiranyl}ethyl]-3-oxohexadecahydro-1H-benzo[c]indeno[5,4-e]oxepine-5,6-diyl diacetate

  • Molecular FormulaC33H52O7
  • Average mass560.762 Da
  • Monoisotopic mass560.371277 Da
  • ChemSpider ID9909131

  • defined stereocentres - 11 of 13 defined stereocentres

More details:

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

(3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-7a,9a-Dimethyl-10-[(1S)-1-{3-[(3S)-2-methyl-3-pentanyl]-2-oxiranyl}ethyl]-3-oxohexadecahydro-1H-benzo[c]indeno[5,4-e]oxepin-5,6-diyl-diacetat [German] [ACD/IUPAC Name]
(3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-7a,9a-Dimethyl-10-[(1S)-1-{3-[(3S)-2-methyl-3-pentanyl]-2-oxiranyl}ethyl]-3-oxohexadecahydro-1H-benzo[c]indeno[5,4-e]oxepine-5,6-diyl diacetate [ACD/IUPAC Name]
3H-Benz[c]indeno[5,4-e]oxepin-3-one, 5,6-bis(acetyloxy)-10-[(1S)-1-[3-[(1S)-1-ethyl-2-methylpropyl]oxiranyl]ethyl]hexadecahydro-7a,9a-dimethyl-, (3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)- [ACD/Index Name]
Diacétate de (3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-7a,9a-diméthyl-10-[(1S)-1-{3-[(3S)-2-méthyl-3-pentanyl]-2-oxiranyl}éthyl]-3-oxohexadécahydro-1H-benzo[c]indéno[5,4-e]oxépine-5,6-diyle [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 622.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 256.7±31.5 °C
Index of Refraction: 1.524
Molar Refractivity: 151.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.86
ACD/LogD (pH 5.5): 6.32
ACD/BCF (pH 5.5): 37329.40
ACD/KOC (pH 5.5): 65201.50
ACD/LogD (pH 7.4): 6.32
ACD/BCF (pH 7.4): 37329.40
ACD/KOC (pH 7.4): 65201.50
Polar Surface Area: 91 Å2
Polarizability: 60.1±0.5 10-24cm3
Surface Tension: 42.9±5.0 dyne/cm
Molar Volume: 496.1±5.0 cm3

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