ChemSpider 2D Image | (3alpha,5beta,6alpha,7alpha,8xi,9xi,14xi)-6-ethyl-3,7-dihydroxycholan-24-oic acid | C26H44O4

(3α,5β,6α,7α,8ξ,9ξ,14ξ)-6-ethyl-3,7-dihydroxycholan-24-oic acid

  • Molecular FormulaC26H44O4
  • Average mass420.625 Da
  • Monoisotopic mass420.323975 Da
  • ChemSpider ID23257491

  • defined stereocentres - 8 of 11 defined stereocentres

More details:

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

(3α,5β,6α,7α,8ξ,9ξ,14ξ)-6-ethyl-3,7-dihydroxycholan-24-oic acid [ACD/IUPAC Name]
(3α,5β,6α,7α,8ξ,9ξ,14ξ)-6-Ethyl-3,7-dihydroxycholan-24-säure [German] [ACD/IUPAC Name]
Acide (3α,5β,6α,7α,8ξ,9ξ,14ξ)-6-éthyl-3,7-dihydroxycholan-24-oïque [French] [ACD/IUPAC Name]
cholan-24-oic acid, 6-ethyl-3,7-dihydroxy-, (3α,5β,6α,7α,8ξ,9ξ,14ξ)- [ACD/Index Name]
(R)-4-((3R,5S,6R,7R,10S,13R,17R)-6-Ethyl-3,7-dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoic acid
459789-99-2 [RN]
INT-747, 6-ECDCA
Obeticholic acid [Wiki]

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

Density: 1.1±0.0 g/cm3
Boiling Point: 562.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 97.2±0.0 kJ/mol
Flash Point: 308.3±0.0 °C
Index of Refraction: 1.529
Molar Refractivity: 119.0±0.0 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.81
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 2341.11
ACD/KOC (pH 5.5): 5269.40
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 37.39
ACD/KOC (pH 7.4): 84.17
Polar Surface Area: 78 Å2
Polarizability: 47.2±0.0 10-24cm3
Surface Tension: 42.5±0.0 dyne/cm
Molar Volume: 385.4±0.0 cm3

Click to predict properties on the Chemicalize site


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