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 ylbutanoate | C42H66O14

(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 ylbutanoate

  • Molecular FormulaC42H66O14
  • Average mass794.965 Da
  • Monoisotopic mass794.445251 Da
  • ChemSpider ID30773369

  • defined stereocentres - 19 of 20 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 ylbutanoate [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 thylbutanoat [German] [ACD/IUPAC Name]
2-Méthylbutanoate 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-ép oxyprégnan-11-yle [French] [ACD/IUPAC Name]
Butanoic 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-ep oxy-20-oxopregnan-11-yl ester [ACD/Index Name]
(1R,3aR,4aS,6aS,8S,10aS,10bS,11S,12S,12aS)-12-acetoxy-1-acetyl-8-(((2R,4R,5R,6R)-5-(((2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-10a,12a-dimethyltetradecahydro-1H-cyclopenta[1,2]phenanthro[1,10a-b]oxiren-11-yl 2-methylbutanoate
[191729-45-0] [RN]
191729-45-0 [RN]
MFCD22125017
Tenacissimoside C
Tenacissoside H

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 815.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 134.9±6.0 kJ/mol
    Flash Point: 235.5±27.8 °C
    Index of Refraction: 1.551
    Molar Refractivity: 201.0±0.4 cm3
    #H bond acceptors: 14
    #H bond donors: 2
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 2
    ACD/LogP: 4.73
    ACD/LogD (pH 5.5): 3.81
    ACD/BCF (pH 5.5): 458.68
    ACD/KOC (pH 5.5): 2797.13
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 458.68
    ACD/KOC (pH 7.4): 2797.12
    Polar Surface Area: 178 Å2
    Polarizability: 79.7±0.5 10-24cm3
    Surface Tension: 52.1±5.0 dyne/cm
    Molar Volume: 629.7±5.0 cm3

    Click to predict properties on the Chemicalize site


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