ChemSpider 2D Image | (3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3S,4R,5S)-3,4-Dihydroxy-5,6-dimethyl-2-heptanyl]-5,6-dihydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one | C28H48O6

(3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3S,4R,5S)-3,4-Dihydroxy-5,6-dimethyl-2-heptanyl]-5,6-dihydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one

  • Molecular FormulaC28H48O6
  • Average mass480.677 Da
  • Monoisotopic mass480.345093 Da
  • ChemSpider ID24534217

  • defined stereocentres - 13 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)-10-[(2S,3S,4R,5S)-3,4-Dihydroxy-5,6-dimethyl-2-heptanyl]-5,6-dihydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-on [German] [ACD/IUPAC Name]
(3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3S,4R,5S)-3,4-Dihydroxy-5,6-dimethyl-2-heptanyl]-5,6-dihydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one [ACD/IUPAC Name]
(3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3S,4R,5S)-3,4-Dihydroxy-5,6-diméthyl-2-heptanyl]-5,6-dihydroxy-7a,9a-diméthylhexadécahydro-3H-benzo[c]indéno[5,4-e]oxépin-3-one [French] [ACD/IUPAC Name]
(3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3S,4R,5S)-3,4-Dihydroxy-5,6-dimethylheptan-2-yl]-5,6-dihydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one
3H-Benz[c]indeno[5,4-e]oxepin-3-one, 10-[(1S,2S,3R,4S)-2,3-dihydroxy-1,4,5-trimethylhexyl]hexadecahydro-5,6-dihydroxy-7a,9a-dimethyl-, (3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)- [ACD/Index Name]
72962-43-7 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 633.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.3±6.0 kJ/mol
Flash Point: 202.3±25.0 °C
Index of Refraction: 1.536
Molar Refractivity: 131.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 154.51
ACD/KOC (pH 5.5): 1283.67
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 154.51
ACD/KOC (pH 7.4): 1283.67
Polar Surface Area: 107 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 421.1±3.0 cm3

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