ChemSpider 2D Image | (3aS,5aR,9R,10aR)-9-(Benzoyloxy)-8-[(benzoyloxy)methyl]-1-isopropyl-5a-methyl-6-oxo-2,4,5,5a,6,9,10,10a-octahydrocyclohepta[e]indene-3a(3H)-carboxylic acid | C34H36O7

(3aS,5aR,9R,10aR)-9-(Benzoyloxy)-8-[(benzoyloxy)methyl]-1-isopropyl-5a-methyl-6-oxo-2,4,5,5a,6,9,10,10a-octahydrocyclohepta[e]indene-3a(3H)-carboxylic acid

  • Molecular FormulaC34H36O7
  • Average mass556.645 Da
  • Monoisotopic mass556.246094 Da
  • ChemSpider ID8228998

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3aS,5aR,9R,10aR)-9-(Benzoyloxy)-8-[(benzoyloxy)methyl]-1-isopropyl-5a-methyl-6-oxo-2,4,5,5a,6,9,10,10a-octahydrocyclohepta[e]inden-3a(3H)-carbonsäure [German] [ACD/IUPAC Name]
(3aS,5aR,9R,10aR)-9-(Benzoyloxy)-8-[(benzoyloxy)methyl]-1-isopropyl-5a-methyl-6-oxo-2,4,5,5a,6,9,10,10a-octahydrocyclohepta[e]indene-3a(3H)-carboxylic acid [ACD/IUPAC Name]
Acide (3aS,5aR,9R,10aR)-9-(benzoyloxy)-8-[(benzoyloxy)méthyl]-1-isopropyl-5a-méthyl-6-oxo-2,4,5,5a,6,9,10,10a-octahydrocyclohepta[e]indène-3a(3H)-carboxylique [French] [ACD/IUPAC Name]
Cyclohept[e]indene-3a(3H)-carboxylic acid, 9-(benzoyloxy)-8-[(benzoyloxy)methyl]-2,4,5,5a,6,9,10,10a-octahydro-5a-methyl-1-(1-methylethyl)-6-oxo-, (3aS,5aR,9R,10aR)- [ACD/Index Name]
Scabronine C

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

Density: 1.3±0.1 g/cm3
Boiling Point: 711.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.3±3.0 kJ/mol
Flash Point: 225.9±26.4 °C
Index of Refraction: 1.613
Molar Refractivity: 151.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 7.72
ACD/LogD (pH 5.5): 7.33
ACD/BCF (pH 5.5): 217531.92
ACD/KOC (pH 5.5): 226238.03
ACD/LogD (pH 7.4): 6.58
ACD/BCF (pH 7.4): 38265.93
ACD/KOC (pH 7.4): 39797.42
Polar Surface Area: 107 Å2
Polarizability: 60.2±0.5 10-24cm3
Surface Tension: 57.2±5.0 dyne/cm
Molar Volume: 436.2±5.0 cm3

Click to predict properties on the Chemicalize site


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