ChemSpider 2D Image | (3S,5aS,6S,7S,9aS)-3-Acetoxy-6-{2-[(5aS,6S,7R,9aS)-7-acetoxy-2,2,5a,7-tetramethyl-3-oxodecahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyldecahydro-1-benzoxepin-7-yl acetate | C36H58O9

(3S,5aS,6S,7S,9aS)-3-Acetoxy-6-{2-[(5aS,6S,7R,9aS)-7-acetoxy-2,2,5a,7-tetramethyl-3-oxodecahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyldecahydro-1-benzoxepin-7-yl acetate

  • Molecular FormulaC36H58O9
  • Average mass634.840 Da
  • Monoisotopic mass634.408081 Da
  • ChemSpider ID9040423

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3S,5aS,6S,7S,9aS)-3-Acetoxy-6-{2-[(5aS,6S,7R,9aS)-7-acetoxy-2,2,5a,7-tetramethyl-3-oxodecahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyldecahydro-1-benzoxepin-7-yl acetate [ACD/IUPAC Name]
(3S,5aS,6S,7S,9aS)-3-Acetoxy-6-{2-[(5aS,6S,7R,9aS)-7-acetoxy-2,2,5a,7-tetramethyl-3-oxodecahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyldecahydro-1-benzoxepin-7-yl-acetat [German] [ACD/IUPAC Name]
1-Benzoxepin-3(2H)-one, 7-(acetyloxy)-6-[2-[(3S,5aS,6S,7S,9aS)-3,7-bis(acetyloxy)decahydro-2,2,5a,7-tetramethyl-1-benzoxepin-6-yl]ethyl]octahydro-2,2,5a,7-tetramethyl-, (5aS,6S,7R,9aS)- [ACD/Index Name]
Acétate de (3S,5aS,6S,7S,9aS)-3-acétoxy-6-{2-[(5aS,6S,7R,9aS)-7-acétoxy-2,2,5a,7-tétraméthyl-3-oxodécahydro-1-benzoxépin-6-yl]éthyl}-2,2,5a,7-tétraméthyldécahydro-1-benzoxépin-7-yle [French] [ACD/IUPAC Name]
10-acetoxy-acetyl-oxo-28-hydroraspacioni

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

Density: 1.1±0.1 g/cm3
Boiling Point: 639.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.4±3.0 kJ/mol
Flash Point: 258.5±31.5 °C
Index of Refraction: 1.515
Molar Refractivity: 169.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.10
ACD/LogD (pH 5.5): 6.26
ACD/BCF (pH 5.5): 33498.87
ACD/KOC (pH 5.5): 60339.34
ACD/LogD (pH 7.4): 6.26
ACD/BCF (pH 7.4): 33498.87
ACD/KOC (pH 7.4): 60339.34
Polar Surface Area: 114 Å2
Polarizability: 67.3±0.5 10-24cm3
Surface Tension: 43.3±5.0 dyne/cm
Molar Volume: 563.0±5.0 cm3

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