ChemSpider 2D Image | Methyl (3beta,5alpha,12beta)-3,12-dihydroxy-4,4,14-trimethyl-7,11,15-trioxochol-8-en-24-oate | C28H40O7

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

  • Molecular FormulaC28H40O7
  • Average mass488.613 Da
  • Monoisotopic mass488.277405 Da
  • ChemSpider ID23339716

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3β,5α,12β)-3,12-Dihydroxy-4,4,14-triméthyl-7,11,15-trioxochol-8-én-24-oate de méthyle [French] [ACD/IUPAC Name]
Chol-8-en-24-oic acid, 3,12-dihydroxy-4,4,14-trimethyl-7,11,15-trioxo-, methyl ester, (3β,5α,12β)- [ACD/Index Name]
Methyl (3β,5α,12β)-3,12-dihydroxy-4,4,14-trimethyl-7,11,15-trioxochol-8-en-24-oate [ACD/IUPAC Name]
Methyl-(3β,5α,12β)-3,12-dihydroxy-4,4,14-trimethyl-7,11,15-trioxochol-8-en-24-oat [German] [ACD/IUPAC Name]
110267-46-4 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL459488/
methyl (4R)-4-[(3S,5R,10S,12S,13R,14R,17R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoate
methyl lucidenate L

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

Density: 1.2±0.1 g/cm3
Boiling Point: 617.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 105.0±6.0 kJ/mol
Flash Point: 198.2±25.0 °C
Index of Refraction: 1.558
Molar Refractivity: 128.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 211.52
ACD/KOC (pH 5.5): 1607.30
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 211.52
ACD/KOC (pH 7.4): 1607.26
Polar Surface Area: 118 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 397.5±5.0 cm3

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