ChemSpider 2D Image | Shoreic acid | C30H50O4

Shoreic acid

  • Molecular FormulaC30H50O4
  • Average mass474.716 Da
  • Monoisotopic mass474.370911 Da
  • ChemSpider ID20047187

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

1H-Benz[e]indene-6-propanoic acid, dodecahydro-6,9a,9b-trimethyl-7-(1-methylethenyl)-3-[(2S,5R)-tetrahydro-5-(1-hydroxy-1-methylethyl)-2-methyl-2-furanyl]-, (3S,3aR,5aR,6S,7S,9aR,9bR)- [ACD/Index Name]
21671-00-1 [RN]
3,4-Secodammar-4(28)-en-3-oic acid, 20,24-epoxy-25-hydroxy-, (24R)-
3-{(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5R)-5-(2-Hydroxy-2-propanyl)-2-methyltetrahydro-2-furanyl]-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,5R)-5-(2-Hydroxy-2-propanyl)-2-methyltetrahydro-2-furanyl]-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,5R)-5-(2-hydroxy-2-propanyl)-2-méthyltétrahydro-2-furanyl]-7-isopropényl-6,9a,9b-triméthyldodécahydro-1H-cyclopenta[a]naphtalén-6-yl}propanoïque [French] [ACD/IUPAC Name]
Shoreic acid
[21671-00-1] [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL479139/
MFCD20260364

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

Density: 1.0±0.1 g/cm3
Boiling Point: 568.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 98.0±6.0 kJ/mol
Flash Point: 174.3±22.2 °C
Index of Refraction: 1.514
Molar Refractivity: 136.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.99
ACD/LogD (pH 5.5): 6.70
ACD/BCF (pH 5.5): 45777.76
ACD/KOC (pH 5.5): 43919.78
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 729.42
ACD/KOC (pH 7.4): 699.81
Polar Surface Area: 67 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 453.9±3.0 cm3

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