ChemSpider 2D Image | (2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(3-Ethoxy-3-oxopropyl)-2-hydroxy-7-isopropenyl-3a,6,9b-trimethyl-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methyleneheptanoic acid | C33H50O5

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

  • Molecular FormulaC33H50O5
  • Average mass526.747 Da
  • Monoisotopic mass526.365845 Da
  • ChemSpider ID78440875

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(3-Ethoxy-3-oxopropyl)-2-hydroxy-7-isopropenyl-3a,6,9b-trimethyl-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methyleneheptanoic acid [ACD/IUPAC Name]
(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(3-Ethoxy-3-oxopropyl)-2-hydroxy-7-isopropenyl-3a,6,9b-trimethyl-2,3,3a,4,6,7,8,9b-octahydro-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,4,6,7,8,9b-octahydro-2-hydroxy-3a,6,9b-trimethyl-7-(1-methylethenyl)-, α-ethyl ester, (2R,3R,3aR,6S,7S,9bR)- [ACD/Index Name]
Acide (2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(3-éthoxy-3-oxopropyl)-2-hydroxy-7-isopropényl-3a,6,9b-triméthyl-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphtalén-3-yl]-6-méthyl-5-méthylèneheptanoïque [French] [ACD/IUPAC Name]
(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(3-ethoxy-3-oxopropyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid
1159753-88-4 [RN]
poricoic acid AE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 637.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 107.9±6.0 kJ/mol
Flash Point: 194.2±25.0 °C
Index of Refraction: 1.538
Molar Refractivity: 152.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 8.25
ACD/LogD (pH 5.5): 6.61
ACD/BCF (pH 5.5): 35657.72
ACD/KOC (pH 5.5): 32987.84
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 560.38
ACD/KOC (pH 7.4): 518.42
Polar Surface Area: 84 Å2
Polarizability: 60.3±0.5 10-24cm3
Surface Tension: 43.0±5.0 dyne/cm
Molar Volume: 486.3±5.0 cm3

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