ChemSpider 2D Image | (2R)-6,7-Dihydroxy-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-7-isopropenyl-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methyleneheptano ic acid | C32H48O7

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

  • Molecular FormulaC32H48O7
  • Average mass544.719 Da
  • Monoisotopic mass544.340027 Da
  • ChemSpider ID78437234

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(2R)-6,7-Dihydroxy-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-7-isopropenyl-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methyleneheptano ic acid [ACD/IUPAC Name]
(2R)-6,7-Dihydroxy-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-7-isopropenyl-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalin-3-yl]-6-methyl-5-methylenheptansä ure [German] [ACD/IUPAC Name]
1H-Benz[e]indene-6-propanoic acid, 3-[(1R)-1-carboxy-5,6-dihydroxy-5-methyl-4-methylenehexyl]-2,3,3a,4,6,7,8,9b-octahydro-2-hydroxy-3a,6,9b-trimethyl-7-(1-methylethenyl)-, α-methyl ester, (2R,3R,3 aR,6S,7S,9bR)- [ACD/Index Name]
Acide (2R)-6,7-dihydroxy-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-7-isopropényl-6-(3-méthoxy-3-oxopropyl)-3a,6,9b-triméthyl-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphtalén-3-yl]-6-méthyl-5-méthylènehe ptanoïque [French] [ACD/IUPAC Name]
26-hydroxyporicoic acid DM

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

Density: 1.2±0.1 g/cm3
Boiling Point: 698.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 116.9±6.0 kJ/mol
Flash Point: 217.6±25.0 °C
Index of Refraction: 1.562
Molar Refractivity: 150.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 192.27
ACD/KOC (pH 5.5): 774.73
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 3.02
ACD/KOC (pH 7.4): 12.18
Polar Surface Area: 124 Å2
Polarizability: 59.7±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 464.5±5.0 cm3

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