ChemSpider 2D Image | (1R,4R,5R,12R,16R)-4,5,12,19,19-Pentamethyl-23-oxahexacyclo[16.3.2.0~1,17~.0~4,16~.0~5,13~.0~8,12~]tricosan-9-one | C27H42O2

(1R,4R,5R,12R,16R)-4,5,12,19,19-Pentamethyl-23-oxahexacyclo[16.3.2.01,17.04,16.05,13.08,12]tricosan-9-one

  • Molecular FormulaC27H42O2
  • Average mass398.621 Da
  • Monoisotopic mass398.318481 Da
  • ChemSpider ID22871786

  • defined stereocentres - 5 of 9 defined stereocentres

More details:

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

(1R,4R,5R,12R,16R)-4,5,12,19,19-Pentamethyl-23-oxahexacyclo[16.3.2.01,17.04,16.05,13.08,12]tricosan-9-on [German] [ACD/IUPAC Name]
(1R,4R,5R,12R,16R)-4,5,12,19,19-Pentamethyl-23-oxahexacyclo[16.3.2.01,17.04,16.05,13.08,12]tricosan-9-one [ACD/IUPAC Name]
(1R,4R,5R,12R,16R)-4,5,12,19,19-Pentaméthyl-23-oxahexacyclo[16.3.2.01,17.04,16.05,13.08,12]tricosan-9-one [French] [ACD/IUPAC Name]
11,7a-(Epoxymethano)-7aH-cyclopenta[a]chrysen-3(5H)-one, octadecahydro-5a,5b,10,10,13b-pentamethyl-, (5aR,5bR,7aR,11bR,13bR)- [ACD/Index Name]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 486.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.2±3.0 kJ/mol
    Flash Point: 176.1±22.3 °C
    Index of Refraction: 1.550
    Molar Refractivity: 116.6±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 6.74
    ACD/LogD (pH 5.5): 6.19
    ACD/BCF (pH 5.5): 29613.90
    ACD/KOC (pH 5.5): 55243.53
    ACD/LogD (pH 7.4): 6.19
    ACD/BCF (pH 7.4): 29613.90
    ACD/KOC (pH 7.4): 55243.53
    Polar Surface Area: 26 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 41.9±5.0 dyne/cm
    Molar Volume: 366.2±5.0 cm3

    Click to predict properties on the Chemicalize site


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