ChemSpider 2D Image | Tisocalcitate | C31H48O5

Tisocalcitate

  • Molecular FormulaC31H48O5
  • Average mass500.710 Da
  • Monoisotopic mass500.350189 Da
  • ChemSpider ID8089573

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,3R,5Z,7E,22E,24R)-1,3,24-Trihydroxy-25-méthyl-9,10-sécocholesta-5,7,10,22-tétraén-26-oate d'isopropyle [French] [ACD/IUPAC Name]
156965-06-9 [RN]
4-Heptenoic acid, 6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-7a-methyl-1H-inden-1-yl]-3-hydroxy-2,2-dimethyl-, 1-methylethyl ester, (3R,4E,6R)- [ACD/Index Name]
8O4QYK6G4Y
Isopropyl (1S,3R,5Z,7E,22E,24R)-1,3,24-trihydroxy-25-methyl-9,10-secocholesta-5,7,10,22-tetraen-26-oate [ACD/IUPAC Name]
Isopropyl-(1S,3R,5Z,7E,22E,24R)-1,3,24-trihydroxy-25-methyl-9,10-secocholesta-5,7,10,22-tetraen-26-oat [German] [ACD/IUPAC Name]
Tisocalcitate [USAN]
(3R,6R,E)-isopropyl 6-((1R,3aS,7aR,E)-4-((Z)-2-((3S,5R)-3,5-dihydroxy-2-methylenecyclohexylidene)ethylidene)-7a-methyloctahydro-1H-inden-1-yl)-3-hydroxy-2,2-dimethylhept-4-enoate
[156965-06-9] [RN]
isopropyl (E,3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethyl-hept-4-enoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8375 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 634.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.2 mmHg at 25°C
    Enthalpy of Vaporization: 107.4±6.0 kJ/mol
    Flash Point: 197.0±25.0 °C
    Index of Refraction: 1.550
    Molar Refractivity: 144.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 2
    ACD/LogP: 6.12
    ACD/LogD (pH 5.5): 5.67
    ACD/BCF (pH 5.5): 12078.33
    ACD/KOC (pH 5.5): 29072.95
    ACD/LogD (pH 7.4): 5.67
    ACD/BCF (pH 7.4): 12078.32
    ACD/KOC (pH 7.4): 29072.91
    Polar Surface Area: 87 Å2
    Polarizability: 57.3±0.5 10-24cm3
    Surface Tension: 45.6±5.0 dyne/cm
    Molar Volume: 453.6±5.0 cm3

    Click to predict properties on the Chemicalize site


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