Found 1 result

Search term: HAVWWMLKAFFJIB (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3R,4R,5S)-3,4-Dimethoxy-5,6-dimethyl-2-heptanyl]-5,6-dihydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one | C30H52O6

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

  • Molecular FormulaC30H52O6
  • Average mass508.730 Da
  • Monoisotopic mass508.376404 Da
  • ChemSpider ID9014681

  • defined stereocentres - 12 of 13 defined stereocentres

More details:

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

(5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3R,4R,5S)-3,4-Dimethoxy-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]
(5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3R,4R,5S)-3,4-Dimethoxy-5,6-dimethyl-2-heptanyl]-5,6-dihydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one [ACD/IUPAC Name]
(5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3R,4R,5S)-3,4-Diméthoxy-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]
3H-Benz[c]indeno[5,4-e]oxepin-3-one, 10-[(1S,2R,3R,4S)-2,3-dimethoxy-1,4,5-trimethylhexyl]hexadecahydro-5,6-dihydroxy-7a,9a-dimethyl-, (5S,6R,7aR,7bS,9aS,10R,12aS,12bS)- [ACD/Index 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: 597.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.1±6.0 kJ/mol
Flash Point: 183.0±23.6 °C
Index of Refraction: 1.509
Molar Refractivity: 140.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1566.96
ACD/KOC (pH 5.5): 6739.39
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1566.96
ACD/KOC (pH 7.4): 6739.39
Polar Surface Area: 85 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 471.8±3.0 cm3

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