ChemSpider 2D Image | Methyl (3beta,5alpha,7beta,12beta)-12-acetoxy-3,7-dihydroxy-4,4,14-trimethyl-11,15-dioxochol-8-en-24-oate | C30H44O8

Methyl (3β,5α,7β,12β)-12-acetoxy-3,7-dihydroxy-4,4,14-trimethyl-11,15-dioxochol-8-en-24-oate

  • Molecular FormulaC30H44O8
  • Average mass532.666 Da
  • Monoisotopic mass532.303589 Da
  • ChemSpider ID9378462

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3β,5α,7β,12β)-12-Acétoxy-3,7-dihydroxy-4,4,14-triméthyl-11,15-dioxochol-8-én-24-oate de méthyle [French] [ACD/IUPAC Name]
Chol-8-en-24-oic acid, 12-(acetyloxy)-3,7-dihydroxy-4,4,14-trimethyl-11,15-dioxo-, methyl ester, (3β,5α,7β,12β)- [ACD/Index Name]
Methyl (3β,5α,7β,12β)-12-acetoxy-3,7-dihydroxy-4,4,14-trimethyl-11,15-dioxochol-8-en-24-oate [ACD/IUPAC Name]
Methyl-(3β,5α,7β,12β)-12-acetoxy-3,7-dihydroxy-4,4,14-trimethyl-11,15-dioxochol-8-en-24-oat [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL511952/
methyl (3β,5α,7β,12β)-12-(acetyloxy)-3,7-dihydroxy-4,4,14-trimethyl-11,15-dioxochol-8-en-24-oate
Methyl lucidenate P

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

Density: 1.2±0.1 g/cm3
Boiling Point: 637.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 107.9±6.0 kJ/mol
Flash Point: 199.6±25.0 °C
Index of Refraction: 1.551
Molar Refractivity: 139.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 258.93
ACD/KOC (pH 5.5): 1857.64
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 258.93
ACD/KOC (pH 7.4): 1857.64
Polar Surface Area: 127 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 436.2±5.0 cm3

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