ChemSpider 2D Image | ajugasalicigenin | C29H48O7

ajugasalicigenin

  • Molecular FormulaC29H48O7
  • Average mass508.687 Da
  • Monoisotopic mass508.339996 Da
  • ChemSpider ID9235426

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(3β,5α,16β,22S,23S,24S,25S)-21,23-Dihydroxy-22,25-epoxystigmast-7-en-3,16,17,26-tetrol [German] [ACD/IUPAC Name]
(3β,5α,16β,22S,23S,24S,25S)-21,23-Dihydroxy-22,25-epoxystigmast-7-ene-3,16,17,26-tetrol [ACD/IUPAC Name]
(3β,5α,16β,22S,23S,24S,25S)-21,23-Dihydroxy-22,25-époxystigmast-7-ène-3,16,17,26-tétrol [French] [ACD/IUPAC Name]
ajugasalicigenin
Stigmast-7-ene-3,16,17-triol, 22,25-epoxy-21,23,26-trihydroxy-, (3β,5α,16β,22S,23S,24S,25S)- [ACD/Index Name]
(3S,16S,17S,20R,22S,23S,24S,25S)-22,25-epoxy-stigmast-7-en-3,16,17,21,13,17-hexol
(3β,5α,16β,22S,23S,24S,25S)-21,23,26-trihydroxy-22,25-epoxystigmast-7-ene-3,16,17-triol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL512780/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 676.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.7±6.0 kJ/mol
Flash Point: 363.1±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 136.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.80
ACD/KOC (pH 5.5): 450.70
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.80
ACD/KOC (pH 7.4): 450.70
Polar Surface Area: 131 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 61.4±5.0 dyne/cm
Molar Volume: 399.2±5.0 cm3

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