ChemSpider 2D Image | (3aS,5aR,6S,9R,10aR)-9-(Benzoyloxy)-8-[(benzoyloxy)methyl]-6-hydroxy-1-isopropyl-5a-methyl-2,4,5,5a,6,9,10,10a-octahydrocyclohepta[e]indene-3a(3H)-carboxylic acid | C34H38O7

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

  • Molecular FormulaC34H38O7
  • Average mass558.661 Da
  • Monoisotopic mass558.261780 Da
  • ChemSpider ID8048167

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 709.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.9±3.0 kJ/mol
Flash Point: 224.1±26.4 °C
Index of Refraction: 1.618
Molar Refractivity: 153.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 7.64
ACD/LogD (pH 5.5): 7.39
ACD/BCF (pH 5.5): 239880.98
ACD/KOC (pH 5.5): 242738.42
ACD/LogD (pH 7.4): 6.64
ACD/BCF (pH 7.4): 42970.57
ACD/KOC (pH 7.4): 43482.43
Polar Surface Area: 110 Å2
Polarizability: 60.7±0.5 10-24cm3
Surface Tension: 58.5±5.0 dyne/cm
Molar Volume: 437.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement