ChemSpider 2D Image | Methyl (3S)-3-acetoxy-3-{(3S,3aS,6S,7S,9R,9aR)-9-acetoxy-7-isopropenyl-3a,6,9a-trimethyl-3-[(3S)-5-oxotetrahydro-3-furanyl]-3,3a,4,5,5a,6,7,8,9,9a-decahydro-2H-cyclopenta[a]naphthalen-6-yl}propanoate | C31H44O8

Methyl (3S)-3-acetoxy-3-{(3S,3aS,6S,7S,9R,9aR)-9-acetoxy-7-isopropenyl-3a,6,9a-trimethyl-3-[(3S)-5-oxotetrahydro-3-furanyl]-3,3a,4,5,5a,6,7,8,9,9a-decahydro-2H-cyclopenta[a]naphthalen-6-yl}propanoate

  • Molecular FormulaC31H44O8
  • Average mass544.676 Da
  • Monoisotopic mass544.303589 Da
  • ChemSpider ID5140786

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

(3S)-3-Acétoxy-3-{(3S,3aS,6S,7S,9R,9aR)-9-acétoxy-7-isopropényl-3a,6,9a-triméthyl-3-[(3S)-5-oxotétrahydro-3-furanyl]-3,3a,4,5,5a,6,7,8,9,9a-décahydro-2H-cyclopenta[a]naphtalén-6-yl}propanoate de méthy le [French] [ACD/IUPAC Name]
2H-Benz[e]indene-6-propanoic acid, β,9-bis(acetyloxy)-3,3a,4,5,5a,6,7,8,9,9a-decahydro-3a,6,9a-trimethyl-7-(1-methylethenyl)-3-[(3S)-tetrahydro-5-oxo-3-furanyl]-, methyl ester, (βS,3S,3aS,6S,7S, 9R,9aR)- [ACD/Index Name]
Methyl (3S)-3-acetoxy-3-{(3S,3aS,6S,7S,9R,9aR)-9-acetoxy-7-isopropenyl-3a,6,9a-trimethyl-3-[(3S)-5-oxotetrahydro-3-furanyl]-3,3a,4,5,5a,6,7,8,9,9a-decahydro-2H-cyclopenta[a]naphthalen-6-yl}propanoate [ACD/IUPAC Name]
Methyl-(3S)-3-acetoxy-3-{(3S,3aS,6S,7S,9R,9aR)-9-acetoxy-7-isopropenyl-3a,6,9a-trimethyl-3-[(3S)-5-oxotetrahydro-3-furanyl]-3,3a,4,5,5a,6,7,8,9,9a-decahydro-2H-cyclopenta[a]naphthalin-6-yl}propanoat [German] [ACD/IUPAC Name]

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

DivK1c_006376 [DBID]
KBio1_001320 [DBID]
KBio2_001172 [DBID]
KBio2_003740 [DBID]
KBio2_006308 [DBID]
KBioSS_001172 [DBID]
SpecPlus_000280 [DBID]
Spectrum_000692 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 583.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 242.0±30.2 °C
Index of Refraction: 1.532
Molar Refractivity: 144.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6266.53
ACD/KOC (pH 5.5): 18176.23
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6266.53
ACD/KOC (pH 7.4): 18176.23
Polar Surface Area: 105 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 44.8±5.0 dyne/cm
Molar Volume: 464.6±5.0 cm3

Click to predict properties on the Chemicalize site


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