ChemSpider 2D Image | (1S,2S,3aR,5aR,5bR,7aS,10R,10aR,10bR,12aR,12bR)-2-Hydroxy-10-isopropenyl-3,3,5a,5b,12b-pentamethyloctadecahydrodicyclopenta[a,i]phenanthrene-1,7a(1H)-dicarboxylic acid | C30H46O5

(1S,2S,3aR,5aR,5bR,7aS,10R,10aR,10bR,12aR,12bR)-2-Hydroxy-10-isopropenyl-3,3,5a,5b,12b-pentamethyloctadecahydrodicyclopenta[a,i]phenanthrene-1,7a(1H)-dicarboxylic acid

  • Molecular FormulaC30H46O5
  • Average mass486.683 Da
  • Monoisotopic mass486.334534 Da
  • ChemSpider ID26378316
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(1S,2S,3aR,5aR,5bR,7aS,10R,10aR,10bR,12aR,12bR)-2-Hydroxy-10-isopropenyl-3,3,5a,5b,12b-pentamethyloctadecahydrodicyclopenta[a,i]phenanthren-1,7a(1H)-dicarbonsäure [German] [ACD/IUPAC Name]
(1S,2S,3aR,5aR,5bR,7aS,10R,10aR,10bR,12aR,12bR)-2-Hydroxy-10-isopropenyl-3,3,5a,5b,12b-pentamethyloctadecahydrodicyclopenta[a,i]phenanthrene-1,7a(1H)-dicarboxylic acid [ACD/IUPAC Name]
Acide (1S,2S,3aR,5aR,5bR,7aS,10R,10aR,10bR,12aR,12bR)-2-hydroxy-10-isopropényl-3,3,5a,5b,12b-pentaméthyloctadécahydrodicyclopenta[a,i]phénanthrène-1,7a(1H)-dicarboxylique [French] [ACD/IUPAC Name]
Dicyclopenta[a,i]phenanthrene-1,7a(1H)-dicarboxylic acid, octadecahydro-2-hydroxy-3,3,5a,5b,12b-pentamethyl-10-(1-methylethenyl)-, (1S,2S,3aR,5aR,5bR,7aS,10R,10aR,10bR,12aR,12bR)- [ACD/Index Name]
912676-19-8 [RN]
epiceanothic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 609.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.8±6.0 kJ/mol
Flash Point: 336.1±28.0 °C
Index of Refraction: 1.549
Molar Refractivity: 134.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.24
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 161.11
ACD/KOC (pH 5.5): 332.62
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 95 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 423.3±3.0 cm3

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