ChemSpider 2D Image | Methyl 3-{(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,4E)-2,6-dihydroxy-6-methyl-4-hepten-2-yl]-7-isopropenyl-6,9a,9b-trimethyldodecahydro-1H-cyclopenta[a]naphthalen-6-yl}propanoate | C31H52O4

Methyl 3-{(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,4E)-2,6-dihydroxy-6-methyl-4-hepten-2-yl]-7-isopropenyl-6,9a,9b-trimethyldodecahydro-1H-cyclopenta[a]naphthalen-6-yl}propanoate

  • Molecular FormulaC31H52O4
  • Average mass488.742 Da
  • Monoisotopic mass488.386566 Da
  • ChemSpider ID24699161

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

1H-Benz[e]indene-6-propanoic acid, 3-[(1S,3E)-1,5-dihydroxy-1,5-dimethyl-3-hexen-1-yl]dodecahydro-6,9a,9b-trimethyl-7-(1-methylethenyl)-, methyl ester, (3S,3aR,5aR,6S,7S,9aR,9bR)- [ACD/Index Name]
3-{(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,4E)-2,6-Dihydroxy-6-méthyl-4-heptén-2-yl]-7-isopropényl-6,9a,9b-triméthyldodécahydro-1H-cyclopenta[a]naphtalén-6-yl}propanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-{(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,4E)-2,6-dihydroxy-6-methyl-4-hepten-2-yl]-7-isopropenyl-6,9a,9b-trimethyldodecahydro-1H-cyclopenta[a]naphthalen-6-yl}propanoate [ACD/IUPAC Name]
Methyl-3-{(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,4E)-2,6-dihydroxy-6-methyl-4-hepten-2-yl]-7-isopropenyl-6,9a,9b-trimethyldodecahydro-1H-cyclopenta[a]naphthalin-6-yl}propanoat [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL477755/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 571.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.4±6.0 kJ/mol
Flash Point: 171.8±18.1 °C
Index of Refraction: 1.508
Molar Refractivity: 143.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.91
ACD/LogD (pH 5.5): 7.25
ACD/BCF (pH 5.5): 189136.30
ACD/KOC (pH 5.5): 208301.19
ACD/LogD (pH 7.4): 7.25
ACD/BCF (pH 7.4): 189136.30
ACD/KOC (pH 7.4): 208301.19
Polar Surface Area: 67 Å2
Polarizability: 56.9±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 481.1±3.0 cm3

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