ChemSpider 2D Image | (3R,3aR,9S,10aR,12bR)-3-[(2R,5S)-5,6-Dihydroxy-6-methyl-4-oxo-2-heptanyl]-9-hydroxy-3a,10,10,12b-tetramethyl-3,3a,4,6,8,9,10,10a,11,12b-decahydrobenzo[4,5]cyclohepta[1,2-e]inden-2(1H)-one | C30H44O5

(3R,3aR,9S,10aR,12bR)-3-[(2R,5S)-5,6-Dihydroxy-6-methyl-4-oxo-2-heptanyl]-9-hydroxy-3a,10,10,12b-tetramethyl-3,3a,4,6,8,9,10,10a,11,12b-decahydrobenzo[4,5]cyclohepta[1,2-e]inden-2(1H)-one

  • Molecular FormulaC30H44O5
  • Average mass484.667 Da
  • Monoisotopic mass484.318878 Da
  • ChemSpider ID58117200

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3R,3aR,9S,10aR,12bR)-3-[(2R,5S)-5,6-Dihydroxy-6-methyl-4-oxo-2-heptanyl]-9-hydroxy-3a,10,10,12b-tetramethyl-3,3a,4,6,8,9,10,10a,11,12b-decahydrobenzo[4,5]cyclohepta[1,2-e]inden-2(1H)-on [German] [ACD/IUPAC Name]
(3R,3aR,9S,10aR,12bR)-3-[(2R,5S)-5,6-Dihydroxy-6-methyl-4-oxo-2-heptanyl]-9-hydroxy-3a,10,10,12b-tetramethyl-3,3a,4,6,8,9,10,10a,11,12b-decahydrobenzo[4,5]cyclohepta[1,2-e]inden-2(1H)-one [ACD/IUPAC Name]
(3R,3aR,9S,10aR,12bR)-3-[(2R,5S)-5,6-Dihydroxy-6-méthyl-4-oxo-2-heptanyl]-9-hydroxy-3a,10,10,12b-tétraméthyl-3,3a,4,6,8,9,10,10a,11,12b-décahydrobenzo[4,5]cyclohepta[1,2-e]indén-2(1H)-one [French] [ACD/IUPAC Name]
Benzo[4,5]cyclohept[1,2-e]inden-2(1H)-one, 3-[(1R,4S)-4,5-dihydroxy-1,5-dimethyl-3-oxohexyl]-3,3a,4,6,8,9,10,10a,11,12b-decahydro-9-hydroxy-3a,10,10,12b-tetramethyl-, (3R,3aR,9S,10aR,12bR)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 669.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.5±6.0 kJ/mol
Flash Point: 372.5±28.0 °C
Index of Refraction: 1.574
Molar Refractivity: 136.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 1004.57
ACD/KOC (pH 5.5): 4902.49
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 1004.56
ACD/KOC (pH 7.4): 4902.47
Polar Surface Area: 95 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 50.2±5.0 dyne/cm
Molar Volume: 413.9±5.0 cm3

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