ChemSpider 2D Image | (2R)-2-[(3aR,6S,7S,9bR)-7-Isopropenyl-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-2,3,3a,4,5,6,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methyleneheptanoic acid | C32H50O4

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

  • Molecular FormulaC32H50O4
  • Average mass498.737 Da
  • Monoisotopic mass498.370911 Da
  • ChemSpider ID78442165

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(2R)-2-[(3aR,6S,7S,9bR)-7-Isopropenyl-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-2,3,3a,4,5,6,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methyleneheptanoic acid [ACD/IUPAC Name]
(2R)-2-[(3aR,6S,7S,9bR)-7-Isopropenyl-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-2,3,3a,4,5,6,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalin-3-yl]-6-methyl-5-methylenheptansäure [German] [ACD/IUPAC Name]
1H-Benz[e]indene-6-propanoic acid, 3-[(1R)-1-carboxy-5-methyl-4-methylenehexyl]-2,3,3a,4,5,6,7,8,9,9b-decahydro-3a,6,9b-trimethyl-7-(1-methylethenyl)-, α-methyl ester, (3aR,6S,7S,9bR)- [ACD/Index Name]
Acide (2R)-2-[(3aR,6S,7S,9bR)-7-isopropényl-6-(3-méthoxy-3-oxopropyl)-3a,6,9b-triméthyl-2,3,3a,4,5,6,7,8,9,9b-décahydro-1H-cyclopenta[a]naphtalén-3-yl]-6-méthyl-5-méthylèneheptanoïque [French] [ACD/IUPAC Name]
Piptolinic acid C

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

Density: 1.0±0.1 g/cm3
Boiling Point: 578.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 94.6±6.0 kJ/mol
Flash Point: 173.7±20.3 °C
Index of Refraction: 1.522
Molar Refractivity: 146.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 9.83
ACD/LogD (pH 5.5): 8.39
ACD/BCF (pH 5.5): 852861.75
ACD/KOC (pH 5.5): 337629.56
ACD/LogD (pH 7.4): 6.59
ACD/BCF (pH 7.4): 13435.19
ACD/KOC (pH 7.4): 5318.70
Polar Surface Area: 64 Å2
Polarizability: 57.9±0.5 10-24cm3
Surface Tension: 39.7±5.0 dyne/cm
Molar Volume: 479.1±5.0 cm3

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