ChemSpider 2D Image | (2R,4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid | C25H42O4

(2R,4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid

  • Molecular FormulaC25H42O4
  • Average mass406.599 Da
  • Monoisotopic mass406.308319 Da
  • ChemSpider ID23288755

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(2R,4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid [ACD/IUPAC Name]
(2R,4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentansäure [German] [ACD/IUPAC Name]
Acide (2R,4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-diméthylhexadécahydro-1H-cyclopenta[a]phénanthrén-17-yl]-2-méthylpentanoïque [French] [ACD/IUPAC Name]
23(R)-methyl-3a,7a-dihydroxy-5b-cholan-24-oic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 553.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.8±6.0 kJ/mol
Flash Point: 302.4±19.7 °C
Index of Refraction: 1.539
Molar Refractivity: 114.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 109.15
ACD/KOC (pH 5.5): 599.69
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 1.76
ACD/KOC (pH 7.4): 9.65
Polar Surface Area: 78 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 364.7±3.0 cm3

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