ChemSpider 2D Image | Methyl (5beta,6beta,7beta,8xi,9xi,12alpha,14xi,20S)-3,12-diacetoxy-6,7-dihydroxycholan-24-oate | C29H46O8

Methyl (5β,6β,7β,8ξ,9ξ,12α,14ξ,20S)-3,12-diacetoxy-6,7-dihydroxycholan-24-oate

  • Molecular FormulaC29H46O8
  • Average mass522.671 Da
  • Monoisotopic mass522.319275 Da
  • ChemSpider ID2035192

  • defined stereocentres - 8 of 12 defined stereocentres

More details:

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

(5β,6β,7β,8ξ,9ξ,12α,14ξ,20S)-3,12-Diacétoxy-6,7-dihydroxycholan-24-oate de méthyle [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3,12-bis(acetyloxy)-6,7-dihydroxy-, methyl ester, (5β,6β,7β,8ξ,9ξ,12α,14ξ,20S)- [ACD/Index Name]
Methyl (5β,6β,7β,8ξ,9ξ,12α,14ξ,20S)-3,12-diacetoxy-6,7-dihydroxycholan-24-oate [ACD/IUPAC Name]
Methyl-(5β,6β,7β,8ξ,9ξ,12α,14ξ,20S)-3,12-diacetoxy-6,7-dihydroxycholan-24-oat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 577.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.2±6.0 kJ/mol
Flash Point: 176.9±23.6 °C
Index of Refraction: 1.536
Molar Refractivity: 136.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 421.09
ACD/KOC (pH 5.5): 2631.05
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 421.09
ACD/KOC (pH 7.4): 2631.05
Polar Surface Area: 119 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 437.9±5.0 cm3

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