ChemSpider 2D Image | (2R,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-Ethyl-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid | C27H46O5

(2R,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-Ethyl-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid

  • Molecular FormulaC27H46O5
  • Average mass450.651 Da
  • Monoisotopic mass450.334534 Da
  • ChemSpider ID24628743

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(2R,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-Ethyl-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid [ACD/IUPAC Name]
(2R,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-Ethyl-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentansäure [German] [ACD/IUPAC Name]
Acide (2R,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-éthyl-3,7,12-trihydroxy-10,13-diméthylhexadécahydro-1H-cyclopenta[a]phénanthrén-17-yl]-2-méthylpentanoïque [French] [ACD/IUPAC Name]
1198786-98-9 [RN]
int-777 (r-enantiomer)
INT-777 R-enantiomer
MFCD30536210

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 602.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.9 mmHg at 25°C
    Enthalpy of Vaporization: 102.9±6.0 kJ/mol
    Flash Point: 332.4±28.0 °C
    Index of Refraction: 1.539
    Molar Refractivity: 125.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 28.37
    ACD/KOC (pH 5.5): 228.07
    ACD/LogD (pH 7.4): 0.67
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.67
    Polar Surface Area: 98 Å2
    Polarizability: 49.6±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 399.3±3.0 cm3

    Click to predict properties on the Chemicalize site


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