ChemSpider 2D Image | [(3S,8R,9S,10S,11S,12S,13S,14S,17S)-12-acetoxy-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate | C46H74O17

[(3S,8R,9S,10S,11S,12S,13S,14S,17S)-12-acetoxy-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate

  • Molecular FormulaC46H74O17
  • Average mass899.070 Da
  • Monoisotopic mass898.492615 Da
  • ChemSpider ID8526212

  • defined stereocentres - 22 of 23 defined stereocentres

More details:

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

(3β,11α,12β,14β)-3-{[6-Desoxy-3-O-methyl-β-D-allopyranosyl-(1->4)-2,6-didesoxy-3-O-methyl-β-D-arabino-hexopyranosyl-(1->4)-2,6-didesoxy-3-O-methyl-β-D-ribo-hexopyranosyl]oxy}-14- 
hydroxy-20-oxopregnan-11,12-diyl-diacetat [German] [ACD/IUPAC Name]
Diacétate de (3β,11α,12β,14β)-3-{[6-désoxy-3-O-méthyl-β-D-allopyranosyl-(1->4)-2,6-didésoxy-3-O-méthyl-β-D-arabino-hexopyranosyl-(1->4)-2,6-didésoxy-3-O-méthyl-β-D-ribo-hexopyran 
osyl]oxy}-14-hydroxy-20-oxoprégnane-11,12-diyle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 876.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 144.7±6.0 kJ/mol
Flash Point: 245.9±27.8 °C
Index of Refraction: 1.550
Molar Refractivity: 224.4±0.4 cm3
#H bond acceptors: 17
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 230.18
ACD/KOC (pH 5.5): 1707.56
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 230.18
ACD/KOC (pH 7.4): 1707.55
Polar Surface Area: 213 Å2
Polarizability: 89.0±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 704.4±5.0 cm3

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