ChemSpider 2D Image | (3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3R,4R,5R)-3,4-Diacetoxy-6-hydroxy-5,6-dimethyl-2-heptanyl]-7a,9a-dimethyl-3-oxohexadecahydro-1H-benzo[c]indeno[5,4-e]oxepine-5,6-diyl diacetate | C36H56O11

(3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3R,4R,5R)-3,4-Diacetoxy-6-hydroxy-5,6-dimethyl-2-heptanyl]-7a,9a-dimethyl-3-oxohexadecahydro-1H-benzo[c]indeno[5,4-e]oxepine-5,6-diyl diacetate

  • Molecular FormulaC36H56O11
  • Average mass664.823 Da
  • Monoisotopic mass664.382263 Da
  • ChemSpider ID9182053

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3R,4R,5R)-3,4-Diacetoxy-6-hydroxy-5,6-dimethyl-2-heptanyl]-7a,9a-dimethyl-3-oxohexadecahydro-1H-benzo[c]indeno[5,4-e]oxepin-5,6-diyl-diacetat [German] [ACD/IUPAC Name]
(3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3R,4R,5R)-3,4-Diacetoxy-6-hydroxy-5,6-dimethyl-2-heptanyl]-7a,9a-dimethyl-3-oxohexadecahydro-1H-benzo[c]indeno[5,4-e]oxepine-5,6-diyl diacetate [ACD/IUPAC Name]
3H-Benz[c]indeno[5,4-e]oxepin-3-one, 5,6-bis(acetyloxy)-10-[(1S,2R,3R,4R)-2,3-bis(acetyloxy)-5-hydroxy-1,4,5-trimethylhexyl]hexadecahydro-7a,9a-dimethyl-, (3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)- [ACD/Index Name]
Diacétate de (3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3R,4R,5R)-3,4-diacétoxy-6-hydroxy-5,6-diméthyl-2-heptanyl]-7a,9a-diméthyl-3-oxohexadécahydro-1H-benzo[c]indéno[5,4-e]oxépine-5,6-diyle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 699.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.0±6.0 kJ/mol
Flash Point: 205.6±25.0 °C
Index of Refraction: 1.524
Molar Refractivity: 171.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3937.23
ACD/KOC (pH 5.5): 13032.62
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3937.23
ACD/KOC (pH 7.4): 13032.62
Polar Surface Area: 152 Å2
Polarizability: 67.9±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 559.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement