ChemSpider 2D Image | Methyl (2R,6R)-6-[(3R,3aR,5aS,6S,7S,9bR)-7-isopropenyl-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-2,3,3a,4,5,5a,6,7,8,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methyl-4-oxoheptanoate | C32H50O5

Methyl (2R,6R)-6-[(3R,3aR,5aS,6S,7S,9bR)-7-isopropenyl-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-2,3,3a,4,5,5a,6,7,8,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methyl-4-oxoheptanoate

  • Molecular FormulaC32H50O5
  • Average mass514.736 Da
  • Monoisotopic mass514.365845 Da
  • ChemSpider ID9224710

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2R,6R)-6-[(3R,3aR,5aS,6S,7S,9bR)-7-Isopropényl-6-(3-méthoxy-3-oxopropyl)-3a,6,9b-triméthyl-2,3,3a,4,5,5a,6,7,8,9b-décahydro-1H-cyclopenta[a]naphtalén-3-yl]-2-méthyl-4-oxoheptanoate de méthyle [French] [ACD/IUPAC Name]
1H-Benz[e]indene-3-hexanoic acid, 2,3,3a,4,5,5a,6,7,8,9b-decahydro-6-(3-methoxy-3-oxopropyl)-α,ε,3a,6,9b-pentamethyl-7-(1-methylethenyl)-γ-oxo-, methyl ester, (αR,εR,3R,3aR,5aS ,6S,7S,9bR)- [ACD/Index Name]
Methyl (2R,6R)-6-[(3R,3aR,5aS,6S,7S,9bR)-7-isopropenyl-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-2,3,3a,4,5,5a,6,7,8,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methyl-4-oxoheptanoate [ACD/IUPAC Name]
Methyl-(2R,6R)-6-[(3R,3aR,5aS,6S,7S,9bR)-7-isopropenyl-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-2,3,3a,4,5,5a,6,7,8,9b-decahydro-1H-cyclopenta[a]naphthalin-3-yl]-2-methyl-4-oxoheptanoat [German] [ACD/IUPAC Name]
(2R,6R)-methyl 6-((3R,3aR,5aS,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-2,3,3a,4,5,5a,6,7,8,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)-2-methyl-4-oxoheptanoate
1H-benz[e]indene-3-hexanoic acid, 2,3,3a,4,5,5a,6,7,8,9b-decahydro-6-(3-methoxy-3-oxopropyl)-α,ε,3a,6,9b-pentamethyl-7-(1-methylethenyl)-γ-oxo-, methyl ester, (αR,εR,3R,3aR,5aS,6S,7S,9bR)-
CHEMBL464897
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL464897/
methyl (2R,6R)-6-[(3R,3aR,5aS,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-2,3,3a,4,5,5a,6,7,8,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methyl-4-oxoheptanoate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 569.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 235.0±26.0 °C
Index of Refraction: 1.512
Molar Refractivity: 147.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 8.21
ACD/LogD (pH 5.5): 7.22
ACD/BCF (pH 5.5): 179435.81
ACD/KOC (pH 5.5): 200596.94
ACD/LogD (pH 7.4): 7.22
ACD/BCF (pH 7.4): 179435.81
ACD/KOC (pH 7.4): 200596.94
Polar Surface Area: 70 Å2
Polarizability: 58.3±0.5 10-24cm3
Surface Tension: 39.3±5.0 dyne/cm
Molar Volume: 490.2±5.0 cm3

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