ChemSpider 2D Image | (1R,3S,3aS,8S,9R,12aS)-1-[(2S,3R,4R,5R)-3,4-Dihydroxy-5,6-dimethyl-2-heptanyl]-8,9-dihydroxy-3,3a-dimethylhexadecahydro-6H-benzo[c]indeno[5,4-e]oxepin-6-one | C28H48O6

(1R,3S,3aS,8S,9R,12aS)-1-[(2S,3R,4R,5R)-3,4-Dihydroxy-5,6-dimethyl-2-heptanyl]-8,9-dihydroxy-3,3a-dimethylhexadecahydro-6H-benzo[c]indeno[5,4-e]oxepin-6-one

  • Molecular FormulaC28H48O6
  • Average mass480.677 Da
  • Monoisotopic mass480.345093 Da
  • ChemSpider ID24534210

  • defined stereocentres - 10 of 14 defined stereocentres

More details:

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

(1R,3S,3aS,8S,9R,12aS)-1-[(2S,3R,4R,5R)-3,4-Dihydroxy-5,6-dimethyl-2-heptanyl]-8,9-dihydroxy-3,3a-dimethylhexadecahydro-6H-benzo[c]indeno[5,4-e]oxepin-6-on [German] [ACD/IUPAC Name]
(1R,3S,3aS,8S,9R,12aS)-1-[(2S,3R,4R,5R)-3,4-Dihydroxy-5,6-dimethyl-2-heptanyl]-8,9-dihydroxy-3,3a-dimethylhexadecahydro-6H-benzo[c]indeno[5,4-e]oxepin-6-one [ACD/IUPAC Name]
(1R,3S,3aS,8S,9R,12aS)-1-[(2S,3R,4R,5R)-3,4-Dihydroxy-5,6-diméthyl-2-heptanyl]-8,9-dihydroxy-3,3a-diméthylhexadécahydro-6H-benzo[c]indéno[5,4-e]oxépin-6-one [French] [ACD/IUPAC Name]
(1R,3S,3aS,8S,9R,12aS)-1-[(2S,3R,4R,5R)-3,4-Dihydroxy-5,6-dimethylheptan-2-yl]-8,9-dihydroxy-3,3a-dimethylhexadecahydro-6H-benzo[c]indeno[5,4-e]oxepin-6-one
6H-Benz[c]indeno[5,4-e]oxepin-6-one, 1-[(1S,2R,3R,4R)-2,3-dihydroxy-1,4,5-trimethylhexyl]hexadecahydro-8,9-dihydroxy-3,3a-dimethyl-, (1R,3S,3aS,8S,9R,12aS)- [ACD/Index Name]
24-Epibrassinolide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 623.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.9±6.0 kJ/mol
Flash Point: 198.5±25.0 °C
Index of Refraction: 1.528
Molar Refractivity: 131.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.67
ACD/KOC (pH 5.5): 602.19
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.67
ACD/KOC (pH 7.4): 602.19
Polar Surface Area: 107 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 426.3±3.0 cm3

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