ChemSpider 2D Image | Pentanedioic acid, 2-((3alpha,5beta,7alpha,12alpha)-2,7,12-trihydroxycholan-24-yl)- | C29H48O7

Pentanedioic acid, 2-((3α,5β,7α,12α)-2,7,12-trihydroxycholan-24-yl)-

  • Molecular FormulaC29H48O7
  • Average mass508.687 Da
  • Monoisotopic mass508.339996 Da
  • ChemSpider ID19983806

  • defined stereocentres - 10 of 12 defined stereocentres

More details:

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

2-{(4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-2,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl}pentandisäure [German] [ACD/IUPAC Name]
2-{(4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-2,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl}pentanedioic acid [ACD/IUPAC Name]
Acide 2-{(4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-2,7,12-trihydroxy-10,13-diméthylhexadécahydro-1H-cyclopenta[a]phénanthrén-17-yl]pentyl}pentanedioïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 2-((3α,5β,7α,12α)-2,7,12-trihydroxycholan-24-yl)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 678.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.9±6.0 kJ/mol
Flash Point: 378.1±28.0 °C
Index of Refraction: 1.557
Molar Refractivity: 135.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.58
ACD/LogD (pH 7.4): -2.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 135 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 422.4±3.0 cm3

Click to predict properties on the Chemicalize site


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