ChemSpider 2D Image | (6bS,8aS,11R,12aR,12bS,14aR)-2,3-Dihydroxy-11-(methoxycarbonyl)-6b,8a,11,12b,14a-pentamethyl-5-oxo-5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-tetradecahydro-4-picenecarboxylic acid | C30H38O7

(6bS,8aS,11R,12aR,12bS,14aR)-2,3-Dihydroxy-11-(methoxycarbonyl)-6b,8a,11,12b,14a-pentamethyl-5-oxo-5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-tetradecahydro-4-picenecarboxylic acid

  • Molecular FormulaC30H38O7
  • Average mass510.618 Da
  • Monoisotopic mass510.261749 Da
  • ChemSpider ID10270955

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(6bS,8aS,11R,12aR,12bS,14aR)-2,3-Dihydroxy-11-(methoxycarbonyl)-6b,8a,11,12b,14a-pentamethyl-5-oxo-5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-tetradecahydro-4-picencarbonsäure [German] [ACD/IUPAC Name]
(6bS,8aS,11R,12aR,12bS,14aR)-2,3-Dihydroxy-11-(methoxycarbonyl)-6b,8a,11,12b,14a-pentamethyl-5-oxo-5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-tetradecahydro-4-picenecarboxylic acid [ACD/IUPAC Name]
2,9-Picenedicarboxylic acid, 1,2,3,4,4a,5,6,6a,8,12b,13,14,14a,14b-tetradecahydro-10,11-dihydroxy-2,4a,6a,12b,14a-pentamethyl-8-oxo-, 2-methyl ester, (2R,4aS,6aS,12bR,14aS,14bR)- [ACD/Index Name]
Acide (6bS,8aS,11R,12aR,12bS,14aR)-2,3-dihydroxy-11-(méthoxycarbonyl)-6b,8a,11,12b,14a-pentaméthyl-5-oxo-5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-tétradécahydro-4-picènecarboxylique [French] [ACD/IUPAC Name]
(6bS,8aS,11R,12aR,12bS,14aR)-2,3-dihydroxy-11-(methoxycarbonyl)-6b,8a,11,12b,14a-pentamethyl-5-oxo-5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-tetradecahydropicene-4-carboxylic acid
78012-25-6 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL518411/
zeylasterone

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 668.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 103.2±3.0 kJ/mol
    Flash Point: 216.0±25.0 °C
    Index of Refraction: 1.618
    Molar Refractivity: 136.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 2
    ACD/LogP: 7.81
    ACD/LogD (pH 5.5): 4.32
    ACD/BCF (pH 5.5): 205.97
    ACD/KOC (pH 5.5): 207.73
    ACD/LogD (pH 7.4): 4.17
    ACD/BCF (pH 7.4): 144.62
    ACD/KOC (pH 7.4): 145.86
    Polar Surface Area: 121 Å2
    Polarizability: 53.9±0.5 10-24cm3
    Surface Tension: 62.2±5.0 dyne/cm
    Molar Volume: 388.2±5.0 cm3

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