ChemSpider 2D Image | (2S)-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-hydroxy-6-methyl-5-methyleneheptanoic acid | C31H48O6

(2S)-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-hydroxy-6-methyl-5-methyleneheptanoic acid

  • Molecular FormulaC31H48O6
  • Average mass516.709 Da
  • Monoisotopic mass516.345093 Da
  • ChemSpider ID20568306
  • defined stereocentres - 6 of 7 defined stereocentres


More details:






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

(2S)-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-hydroxy-6-methyl-5-methyleneheptanoic acid [ACD/IUPAC Name]
(2S)-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-hydroxy-6-methyl-5-methylenheptansäure [German] [ACD/IUPAC Name]
1H-Benz[e]indene-6-propanoic acid, 3-[(1S)-1-carboxy-5-hydroxy-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 (2S)-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-hydroxy-6-méthyl-5-méthylèneheptanoïq ue [French] [ACD/IUPAC Name]
25-HYDROXYPORICOIC ACID H

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 674.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.3±6.0 kJ/mol
Flash Point: 375.5±28.0 °C
Index of Refraction: 1.556
Molar Refractivity: 144.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.81
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 269.02
ACD/KOC (pH 5.5): 572.37
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 115 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 449.2±5.0 cm3

Click to predict properties on the Chemicalize site






Advertisement