ChemSpider 2D Image | (1R,2S,3aR,5aR,5bR,7aS,10R,10aR,10bR,12aR,12bR)-2-Acetoxy-10-isopropenyl-3,3,5a,5b,12b-pentamethyloctadecahydrodicyclopenta[a,i]phenanthrene-1,7a(1H)-dicarboxylic acid | C32H48O6

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

  • Molecular FormulaC32H48O6
  • Average mass528.720 Da
  • Monoisotopic mass528.345093 Da
  • ChemSpider ID28424498

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,2S,3aR,5aR,5bR,7aS,10R,10aR,10bR,12aR,12bR)-2-Acetoxy-10-isopropenyl-3,3,5a,5b,12b-pentamethyloctadecahydrodicyclopenta[a,i]phenanthren-1,7a(1H)-dicarbonsäure [German] [ACD/IUPAC Name]
(1R,2S,3aR,5aR,5bR,7aS,10R,10aR,10bR,12aR,12bR)-2-Acetoxy-10-isopropenyl-3,3,5a,5b,12b-pentamethyloctadecahydrodicyclopenta[a,i]phenanthrene-1,7a(1H)-dicarboxylic acid [ACD/IUPAC Name]
Acide (1R,2S,3aR,5aR,5bR,7aS,10R,10aR,10bR,12aR,12bR)-2-acétoxy-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, 2-(acetyloxy)octadecahydro-3,3,5a,5b,12b-pentamethyl-10-(1-methylethenyl)-, (1R,2S,3aR,5aR,5bR,7aS,10R,10aR,10bR,12aR,12bR)- [ACD/Index Name]
[119533-63-0] [RN]
119533-63-0 [RN]
CEANOTHIC ACID ACETATE
Ceathic acid acetate
MFCD17214910

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 616.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.8 mmHg at 25°C
    Enthalpy of Vaporization: 99.8±6.0 kJ/mol
    Flash Point: 189.7±25.0 °C
    Index of Refraction: 1.556
    Molar Refractivity: 144.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 2
    ACD/LogP: 8.14
    ACD/LogD (pH 5.5): 4.85
    ACD/BCF (pH 5.5): 841.79
    ACD/KOC (pH 5.5): 1021.57
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 2.60
    ACD/KOC (pH 7.4): 3.15
    Polar Surface Area: 101 Å2
    Polarizability: 57.3±0.5 10-24cm3
    Surface Tension: 48.4±5.0 dyne/cm
    Molar Volume: 450.0±5.0 cm3

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