ChemSpider 2D Image | (2beta,3beta,5beta,22R,24S,25S,28R)-2,3,5,14,20,22-Hexahydroxy-26,28-epoxystigmast-7-ene-6,26-dione | C29H44O9

(2β,3β,5β,22R,24S,25S,28R)-2,3,5,14,20,22-Hexahydroxy-26,28-epoxystigmast-7-ene-6,26-dione

  • Molecular FormulaC29H44O9
  • Average mass536.654 Da
  • Monoisotopic mass536.298523 Da
  • ChemSpider ID23339056

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(2β,3β,5β,22R,24S,25S,28R)-2,3,5,14,20,22-Hexahydroxy-26,28-epoxystigmast-7-en-6,26-dion [German] [ACD/IUPAC Name]
(2β,3β,5β,22R,24S,25S,28R)-2,3,5,14,20,22-Hexahydroxy-26,28-epoxystigmast-7-ene-6,26-dione [ACD/IUPAC Name]
(2β,3β,5β,22R,24S,25S,28R)-2,3,5,14,20,22-Hexahydroxy-26,28-époxystigmast-7-ène-6,26-dione [French] [ACD/IUPAC Name]
Stigmast-7-ene-6,26-dione, 26,28-epoxy-2,3,5,14,20,22-hexahydroxy-, (2β,3β,5β,22R,24S,25S,28R)- [ACD/Index Name]
(3S,4S,5R)-4-((2R,3R)-2,3-dihydroxy-3-((2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-6-oxo-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl)-3,5-dimethyldihydrofuran-2(3H)-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL494049/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 765.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 127.1±6.0 kJ/mol
Flash Point: 249.0±26.4 °C
Index of Refraction: 1.614
Molar Refractivity: 136.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -0.95
ACD/LogD (pH 5.5): -0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.61
ACD/LogD (pH 7.4): -0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.61
Polar Surface Area: 165 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 67.7±5.0 dyne/cm
Molar Volume: 392.5±5.0 cm3

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