ChemSpider 2D Image | 2-[(2R,3R,6S,7S,9bR)-6-(2-Carboxyethyl)-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-heptenoic acid | C30H44O5

2-[(2R,3R,6S,7S,9bR)-6-(2-Carboxyethyl)-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-heptenoic acid

  • Molecular FormulaC30H44O5
  • Average mass484.667 Da
  • Monoisotopic mass484.318878 Da
  • ChemSpider ID58816700

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

1H-Benz[e]indene-6-propanoic acid, 3-(1-carboxy-5-methyl-4-hexen-1-yl)-2,3,3a,4,6,7,8,9b-octahydro-2-hydroxy-3a,6,9b-trimethyl-7-(1-methylethenyl)-, (2R,3R,6S,7S,9bR)- [ACD/Index Name]
2-[(2R,3R,6S,7S,9bR)-6-(2-Carboxyethyl)-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-heptenoic acid [ACD/IUPAC Name]
2-[(2R,3R,6S,7S,9bR)-6-(2-Carboxyethyl)-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-heptensäure [German] [ACD/IUPAC Name]
Acide 2-[(2R,3R,6S,7S,9bR)-6-(2-carboxyéthyl)-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-hepténoïque [French] [ACD/IUPAC Name]
137551-39-4 [RN]
2-[(2R,3R,3AR,6S,7S,9BR)-6-(2-CARBOXYETHYL)-2-HYDROXY-3A,6,9B-TRIMETHYL-7-(PROP-1-EN-2-YL)-1H,2H,3H,3AH,4H,6H,7H,8H,9BH-CYCLOPENTA[A]NAPHTHALEN-3-YL]-6-METHYLHEPT-5-ENOIC ACID
2-[(2R,3R,3AR,6S,7S,9BR)-6-(2-CARBOXYETHYL)-2-HYDROXY-3A,6,9B-TRIMETHYL-7-(PROP-1-EN-2-YL)-1H,2H,3H,4H,7H,8H-CYCLOPENTA[A]NAPHTHALEN-3-YL]-6-METHYLHEPT-5-ENOIC ACID
poricoic acid B

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

Density: 1.1±0.1 g/cm3
Boiling Point: 661.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 111.3±6.0 kJ/mol
Flash Point: 367.6±28.0 °C
Index of Refraction: 1.561
Molar Refractivity: 138.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.90
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 791.07
ACD/KOC (pH 5.5): 1240.70
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 1.16
ACD/KOC (pH 7.4): 1.82
Polar Surface Area: 95 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 47.9±5.0 dyne/cm
Molar Volume: 426.8±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement