ChemSpider 2D Image | (3R,3aR,5aR,5bS,9S,11aS,11bR,13aS,13bR)-3-Isopropyl-3a,5a,8,8,11b,13a-hexamethyl-2,3,3a,4,5,5a,5b,6,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl acetate | C32H52O2

(3R,3aR,5aR,5bS,9S,11aS,11bR,13aS,13bR)-3-Isopropyl-3a,5a,8,8,11b,13a-hexamethyl-2,3,3a,4,5,5a,5b,6,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl acetate

  • Molecular FormulaC32H52O2
  • Average mass468.754 Da
  • Monoisotopic mass468.396729 Da
  • ChemSpider ID28425412
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(3R,3aR,5aR,5bS,9S,11aS,11bR,13aS,13bR)-3-Isopropyl-3a,5a,8,8,11b,13a-hexamethyl-2,3,3a,4,5,5a,5b,6,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl acetate [ACD/IUPAC Name]
(3R,3aR,5aR,5bS,9S,11aS,11bR,13aS,13bR)-3-Isopropyl-3a,5a,8,8,11b,13a-hexamethyl-2,3,3a,4,5,5a,5b,6,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl-acetat [German] [ACD/IUPAC Name]
1H-Cyclopenta[a]chrysen-9-ol, 2,3,3a,4,5,5a,5b,6,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-3a,5a,8,8,11b,13a-hexamethyl-3-(1-methylethyl)-, acetate, (3R,3aR,5aR,5bS,9S,11aS,11bR,13aS,13bR)- [ACD/Index Name]
Acétate de (3R,3aR,5aR,5bS,9S,11aS,11bR,13aS,13bR)-3-isopropyl-3a,5a,8,8,11b,13a-hexaméthyl-2,3,3a,4,5,5a,5b,6,8,9,10,11,11a,11b,12,13,13a,13b-octadécahydro-1H-cyclopenta[a]chrysén-9-yle [French] [ACD/IUPAC Name]
[4965-99-5] [RN]
4965-99-5 [RN]
MFCD20260876
Simiarenol acetate

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 507.6±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 257.8±11.8 °C
    Index of Refraction: 1.528
    Molar Refractivity: 141.5±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 11.77
    ACD/LogD (pH 5.5): 10.82
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 10000000.00
    ACD/LogD (pH 7.4): 10.82
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 10000000.00
    Polar Surface Area: 26 Å2
    Polarizability: 56.1±0.5 10-24cm3
    Surface Tension: 38.3±5.0 dyne/cm
    Molar Volume: 459.4±5.0 cm3

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