ChemSpider 2D Image | Ajugasalicioside G | C39H62O13

Ajugasalicioside G

  • Molecular FormulaC39H62O13
  • Average mass738.902 Da
  • Monoisotopic mass738.419067 Da
  • ChemSpider ID9062397

  • defined stereocentres - 18 of 18 defined stereocentres

More details:

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

(3β,5α,16β,22S,23S,24S,25S)-26-Acetoxy-16,17,23-trihydroxy-22,25-epoxystigmast-7-en-3-yl 6-O-acetyl-β-D-glucopyranoside [ACD/IUPAC Name]
(3β,5α,16β,22S,23S,24S,25S)-26-Acetoxy-16,17,23-trihydroxy-22,25-epoxystigmast-7-en-3-yl-6-O-acetyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
6-O-Acétyl-β-D-glucopyranoside de (3β,5α,16β,22S,23S,24S,25S)-26-acétoxy-16,17,23-trihydroxy-22,25-époxystigmast-7-én-3-yle [French] [ACD/IUPAC Name]
Ajugasalicioside G
β-D-Glucopyranoside, (3β,5α,16β,22S,23S,24S,25S)-26-(acetyloxy)-22,25-epoxy-16,17,23-trihydroxystigmast-7-en-3-yl, 6-acetate [ACD/Index Name]
(3S,16S,17S,20R,22S,23S,24S,25S)-22,25-epoxy-3-[β-D-(6'-acetoxy)glucopyranosyloxy]-stigmast-7-en-16,17,23-triol-27-acetate
(3β,5α,16β,22S,23S,24S,25S)-26-(acetyloxy)-16,17,23-trihydroxy-22,25-epoxystigmast-7-en-3-yl 6-O-acetyl-β-D-glucopyranoside
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL486217/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 816.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 135.2±6.0 kJ/mol
Flash Point: 241.7±27.8 °C
Index of Refraction: 1.585
Molar Refractivity: 187.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 511.72
ACD/KOC (pH 5.5): 3025.02
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 511.72
ACD/KOC (pH 7.4): 3025.00
Polar Surface Area: 202 Å2
Polarizability: 74.5±0.5 10-24cm3
Surface Tension: 61.4±5.0 dyne/cm
Molar Volume: 560.9±5.0 cm3

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