ChemSpider 2D Image | (7aR,9aS,10R)-10-[(2S,5S)-5-Ethyl-3,4-dihydroxy-6-methyl-2-heptanyl]-5,6-dihydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one | C29H50O6

(7aR,9aS,10R)-10-[(2S,5S)-5-Ethyl-3,4-dihydroxy-6-methyl-2-heptanyl]-5,6-dihydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one

  • Molecular FormulaC29H50O6
  • Average mass494.704 Da
  • Monoisotopic mass494.360748 Da
  • ChemSpider ID57425828

  • defined stereocentres - 4 of 13 defined stereocentres

More details:

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

(7aR,9aS,10R)-10-[(2S,5S)-5-Ethyl-3,4-dihydroxy-6-methyl-2-heptanyl]-5,6-dihydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-on [German] [ACD/IUPAC Name]
(7aR,9aS,10R)-10-[(2S,5S)-5-Ethyl-3,4-dihydroxy-6-methyl-2-heptanyl]-5,6-dihydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one [ACD/IUPAC Name]
(7aR,9aS,10R)-10-[(2S,5S)-5-Éthyl-3,4-dihydroxy-6-méthyl-2-heptanyl]-5,6-dihydroxy-7a,9a-diméthylhexadécahydro-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,4S)-4-ethyl-2,3-dihydroxy-1,5-dimethylhexyl]hexadecahydro-5,6-dihydroxy-7a,9a-dimethyl-, (7aR,9aS,10R)- [ACD/Index Name]
(1R,3aS,3bS,6aS,8S,9R,10aR,10bS,12aS)-1-[(1S,2S,3S,4S)-4-Ethyl-2,3-dihydroxy-1,5-dimethylhexyl]hexadecahydro-8,9-dihydroxy-10a,12a-dimethyl-6H-benz[c]indeno[5,4-e]oxepin-6-one
80483-89-2 [RN]
BR 120
Isohomobrassinolide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 643.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.7±6.0 kJ/mol
Flash Point: 203.2±25.0 °C
Index of Refraction: 1.533
Molar Refractivity: 135.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 319.62
ACD/KOC (pH 5.5): 2159.86
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 319.62
ACD/KOC (pH 7.4): 2159.85
Polar Surface Area: 107 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 437.6±3.0 cm3

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