ChemSpider 2D Image | (1S,3R,4R,4aR,7S,8S,8aR)-4-[(Benzylcarbamoyl)oxy]-8-{2-[(2S,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyldecahydro-1-naphthalenyl 2,2-dimethylbutanoate | C33H49NO7

(1S,3R,4R,4aR,7S,8S,8aR)-4-[(Benzylcarbamoyl)oxy]-8-{2-[(2S,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyldecahydro-1-naphthalenyl 2,2-dimethylbutanoate

  • Molecular FormulaC33H49NO7
  • Average mass571.745 Da
  • Monoisotopic mass571.350891 Da
  • ChemSpider ID62406045

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,3R,4R,4aR,7S,8S,8aR)-4-[(Benzylcarbamoyl)oxy]-8-{2-[(2S,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyldecahydro-1-naphthalenyl 2,2-dimethylbutanoate [ACD/IUPAC Name]
(1S,3R,4R,4aR,7S,8S,8aR)-4-[(Benzylcarbamoyl)oxy]-8-{2-[(2S,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyldecahydro-1-naphthalinyl-2,2-dimethylbutanoat [German] [ACD/IUPAC Name]
2,2-Diméthylbutanoate de (1S,3R,4R,4aR,7S,8S,8aR)-4-[(benzylcarbamoyl)oxy]-8-{2-[(2S,4R)-4-hydroxy-6-oxotétrahydro-2H-pyran-2-yl]éthyl}-3,7-diméthyldécahydro-1-naphtalényle [French] [ACD/IUPAC Name]
Butanoic acid, 2,2-dimethyl-, (1S,3R,4R,4aR,7S,8S,8aR)-decahydro-3,7-dimethyl-4-[[[(phenylmethyl)amino]carbonyl]oxy]-8-[2-[(2S,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl ester [ACD/Index 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: 703.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 108.1±3.0 kJ/mol
Flash Point: 379.3±32.9 °C
Index of Refraction: 1.548
Molar Refractivity: 156.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 5.96
ACD/LogD (pH 5.5): 5.65
ACD/BCF (pH 5.5): 11511.51
ACD/KOC (pH 5.5): 28089.72
ACD/LogD (pH 7.4): 5.65
ACD/BCF (pH 7.4): 11511.44
ACD/KOC (pH 7.4): 28089.53
Polar Surface Area: 111 Å2
Polarizability: 61.9±0.5 10-24cm3
Surface Tension: 48.3±5.0 dyne/cm
Molar Volume: 491.9±5.0 cm3

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