ChemSpider 2D Image | 3,4-Secodammara-4(28),24-dien-3-oic acid, 20-hydroxy- | C30H50O3

3,4-Secodammara-4(28),24-dien-3-oic acid, 20-hydroxy-

  • Molecular FormulaC30H50O3
  • Average mass458.716 Da
  • Monoisotopic mass458.376007 Da
  • ChemSpider ID20044214

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

1H-Benz[e]indene-6-propanoic acid, dodecahydro-3-[(1S)-1-hydroxy-1,5-dimethyl-4-hexen-1-yl]-6,9a,9b-trimethyl-7-(1-methylethenyl)-, (3S,3aR,5aR,6S,7S,9aR,9bR)- [ACD/Index Name]
3,4-Secodammara-4(28),24-dien-3-oic acid, 20-hydroxy-
3-{(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S)-2-Hydroxy-6-methyl-5-hepten-2-yl]-7-isopropenyl-6,9a,9b-trimethyldodecahydro-1H-cyclopenta[a]naphthalen-6-yl}propanoic acid [ACD/IUPAC Name]
3-{(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S)-2-Hydroxy-6-methyl-5-hepten-2-yl]-7-isopropenyl-6,9a,9b-trimethyldodecahydro-1H-cyclopenta[a]naphthalin-6-yl}propansäure [German] [ACD/IUPAC Name]
Acide 3-{(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S)-2-hydroxy-6-méthyl-5-heptén-2-yl]-7-isopropényl-6,9a,9b-triméthyldodécahydro-1H-cyclopenta[a]naphtalén-6-yl}propanoïque [French] [ACD/IUPAC Name]
34336-09-9 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL517674/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 564.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.4±6.0 kJ/mol
Flash Point: 308.9±19.1 °C
Index of Refraction: 1.510
Molar Refractivity: 137.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 9.43
ACD/LogD (pH 5.5): 7.80
ACD/BCF (pH 5.5): 314290.41
ACD/KOC (pH 5.5): 174399.11
ACD/LogD (pH 7.4): 6.00
ACD/BCF (pH 7.4): 5007.87
ACD/KOC (pH 7.4): 2778.86
Polar Surface Area: 58 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 458.0±3.0 cm3

Click to predict properties on the Chemicalize site


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