ChemSpider 2D Image | (3beta,5alpha,11alpha,12beta,14beta,17alpha)-12-Acetoxy-3-{[2,6-dideoxy-4-O-(6-deoxy-3-O-methyl-beta-D-allopyranosyl)-3-O-methyl-beta-D-arabino-hexopyranosyl]oxy}-20-oxo-8,14-epoxypregnan-11-yl 2-meth ylpropanoate | C41H64O14

(3β,5α,11α,12β,14β,17α)-12-Acetoxy-3-{[2,6-dideoxy-4-O-(6-deoxy-3-O-methyl-β-D-allopyranosyl)-3-O-methyl-β-D-arabino-hexopyranosyl]oxy}-20-oxo-8,14-epoxypregnan-11-yl 2-meth ylpropanoate

  • Molecular FormulaC41H64O14
  • Average mass780.938 Da
  • Monoisotopic mass780.429626 Da
  • ChemSpider ID62959986

  • defined stereocentres - 19 of 19 defined stereocentres

More details:

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

(3β,5α,11α,12β,14β,17α)-12-Acetoxy-3-{[2,6-dideoxy-4-O-(6-deoxy-3-O-methyl-β-D-allopyranosyl)-3-O-methyl-β-D-arabino-hexopyranosyl]oxy}-20-oxo-8,14-epoxypregnan-11-yl 2-meth ylpropanoate [ACD/IUPAC Name]
(3β,5α,11α,12β,14β,17α)-12-Acetoxy-3-{[2,6-didesoxy-4-O-(6-desoxy-3-O-methyl-β-D-allopyranosyl)-3-O-methyl-β-D-arabino-hexopyranosyl]oxy}-20-oxo-8,14-epoxypregnan-11-yl-2-me thylpropanoat [German] [ACD/IUPAC Name]
2-Méthylpropanoate de (3β,5α,11α,12β,14β,17α)-12-acétoxy-3-{[2,6-didésoxy-4-O-(6-désoxy-3-O-méthyl-β-D-allopyranosyl)-3-O-méthyl-β-D-arabino-hexopyranosyl]oxy}-20-oxo-8,14-é poxyprégnan-11-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, (3β,5α,11α,12β,14β,17α)-12-(acetyloxy)-3-[[2,6-dideoxy-4-O-(6-deoxy-3-O-methyl-β-D-allopyranosyl)-3-O-methyl-β-D-arabino-hexopyranosyl]oxy]-8,14-e poxy-20-oxopregnan-11-yl ester [ACD/Index Name]
1260252-18-3 [RN]
DAXMBTMYJCYTRG-IRCPNMLKSA-N
MFCD28964250

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 807.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±6.5 mmHg at 25°C
    Enthalpy of Vaporization: 133.7±6.0 kJ/mol
    Flash Point: 234.9±27.8 °C
    Index of Refraction: 1.553
    Molar Refractivity: 196.4±0.4 cm3
    #H bond acceptors: 14
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 2
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 228.15
    ACD/KOC (pH 5.5): 1696.75
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 228.15
    ACD/KOC (pH 7.4): 1696.74
    Polar Surface Area: 178 Å2
    Polarizability: 77.8±0.5 10-24cm3
    Surface Tension: 52.4±5.0 dyne/cm
    Molar Volume: 613.7±5.0 cm3

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