ChemSpider 2D Image | poricoic acid H | C31H48O5

poricoic acid H

  • Molecular FormulaC31H48O5
  • Average mass500.710 Da
  • Monoisotopic mass500.350189 Da
  • ChemSpider ID9093351

  • 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-(2-Carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-2,3,3a,4,5,6,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methyleneheptanoic acid
(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-Carboxyethyl)-2-hydroxy-7-isopropenyl-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-[(2R,3R,3aR,6S,7S,9bR)-6-(2-Carboxyethyl)-2-hydroxy-7-isopropenyl-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-2-hydroxy-3a,6,9b-trimethyl-7-(1-methylethenyl)-, (2R,3R,3aR,6S,7S,9bR)- [ACD/Index Name]
Acide (2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyéthyl)-2-hydroxy-7-isopropényl-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]
poricoic acid H
(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-2,3,3a,4,5,6,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid
16α-hydroxy-3,4-seco-24-methyllanosta-4(28),8,24(24(1))-triene-3,21-dioic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 641.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.5±6.0 kJ/mol
Flash Point: 355.7±28.0 °C
Index of Refraction: 1.544
Molar Refractivity: 142.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 7.67
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 3432.60
ACD/KOC (pH 5.5): 3583.55
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 4.89
ACD/KOC (pH 7.4): 5.11
Polar Surface Area: 95 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 452.1±5.0 cm3

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