ChemSpider 2D Image | (3beta,5alpha,14beta,24R)-16-Hydroxy-15,23-dioxostigmast-16-en-3-yl methyl 4-O-(6-deoxy-alpha-D-mannopyranosyl)-beta-D-glucopyranosiduronate | C42H66O14

(3β,5α,14β,24R)-16-Hydroxy-15,23-dioxostigmast-16-en-3-yl methyl 4-O-(6-deoxy-α-D-mannopyranosyl)-β-D-glucopyranosiduronate

  • Molecular FormulaC42H66O14
  • Average mass794.965 Da
  • Monoisotopic mass794.445251 Da
  • ChemSpider ID25052966

  • defined stereocentres - 19 of 19 defined stereocentres

More details:

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

(3β,5α,14β,24R)-16-Hydroxy-15,23-dioxostigmast-16-en-3-yl methyl 4-O-(6-deoxy-α-D-mannopyranosyl)-β-D-glucopyranosiduronate [ACD/IUPAC Name]
(3β,5α,14β,24R)-16-Hydroxy-15,23-dioxostigmast-16-en-3-yl-methyl-4-O-(6-desoxy-α-D-mannopyranosyl)-β-D-glucopyranosiduronat [German] [ACD/IUPAC Name]
4-O-(6-Désoxy-α-D-mannopyranosyl)-β-D-glucopyranosiduronate de (3β,5α,14β,24R)-16-hydroxy-15,23-dioxostigmast-16-én-3-yle et de méthyle [French] [ACD/IUPAC Name]
Stigmast-16-ene-15,23-dione, 3-[[4-O-(6-deoxy-α-D-mannopyranosyl)-6-methyl-β-D-glucopyranuronosyl]oxy]-16-hydroxy-, (3β,5α,14β,24R)- [ACD/Index Name]
pandaroside I methyl ester

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

Density: 1.3±0.1 g/cm3
Boiling Point: 882.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 145.6±6.0 kJ/mol
Flash Point: 257.7±27.8 °C
Index of Refraction: 1.579
Molar Refractivity: 201.6±0.4 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 4
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 390.42
ACD/KOC (pH 5.5): 2492.27
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 384.46
ACD/KOC (pH 7.4): 2454.28
Polar Surface Area: 219 Å2
Polarizability: 79.9±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 607.0±5.0 cm3

Click to predict properties on the Chemicalize site


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