ChemSpider 2D Image | (3aS,5S,6R,7aS,7bS,9aS,12aS,12bS)-10-[(2S,3S,4R,5R)-3,4-Dihydroxy-5,6-dimethyl-2-heptanyl]-5,6-dihydroxy-7a,7b,9a-trimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one | C29H50O6

(3aS,5S,6R,7aS,7bS,9aS,12aS,12bS)-10-[(2S,3S,4R,5R)-3,4-Dihydroxy-5,6-dimethyl-2-heptanyl]-5,6-dihydroxy-7a,7b,9a-trimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one

  • Molecular FormulaC29H50O6
  • Average mass494.704 Da
  • Monoisotopic mass494.360748 Da
  • ChemSpider ID32697252

  • defined stereocentres - 12 of 13 defined stereocentres

More details:

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

(3aS,5S,6R,7aS,7bS,9aS,12aS,12bS)-10-[(2S,3S,4R,5R)-3,4-Dihydroxy-5,6-dimethyl-2-heptanyl]-5,6-dihydroxy-7a,7b,9a-trimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-on [German] [ACD/IUPAC Name]
(3aS,5S,6R,7aS,7bS,9aS,12aS,12bS)-10-[(2S,3S,4R,5R)-3,4-Dihydroxy-5,6-dimethyl-2-heptanyl]-5,6-dihydroxy-7a,7b,9a-trimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one [ACD/IUPAC Name]
(3aS,5S,6R,7aS,7bS,9aS,12aS,12bS)-10-[(2S,3S,4R,5R)-3,4-Dihydroxy-5,6-diméthyl-2-heptanyl]-5,6-dihydroxy-7a,7b,9a-triméthylhexadécahydro-3H-benzo[c]indéno[5,4-e]oxépin-3-one [French] [ACD/IUPAC Name]
3H-Benz[c]indeno[5,4-e]oxepin-3-one, 10-[(1S,2S,3R,4R)-2,3-dihydroxy-1,4,5-trimethylhexyl]hexadecahydro-5,6-dihydroxy-7a,7b,9a-trimethyl-, (3aS,5S,6R,7aS,7bS,9aS,12aS,12bS)- [ACD/Index Name]
72962-43-7 [RN]
Brassinolide [Wiki]
MFCD00133310 [MDL number]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 633.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.2 mmHg at 25°C
    Enthalpy of Vaporization: 107.2±6.0 kJ/mol
    Flash Point: 199.4±25.0 °C
    Index of Refraction: 1.536
    Molar Refractivity: 135.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.60
    ACD/LogD (pH 5.5): 3.61
    ACD/BCF (pH 5.5): 326.97
    ACD/KOC (pH 5.5): 2195.29
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 326.97
    ACD/KOC (pH 7.4): 2195.29
    Polar Surface Area: 107 Å2
    Polarizability: 53.9±0.5 10-24cm3
    Surface Tension: 45.8±3.0 dyne/cm
    Molar Volume: 435.8±3.0 cm3

    Click to predict properties on the Chemicalize site


    Advertisement