ChemSpider 2D Image | 3-({[(1S,3R,5Z,7E,11alpha)-1,3,25-Trihydroxy-9,10-secocholesta-5,7,10-trien-11-yl]carbonyl}oxy)propanoic acid | C31H48O7

3-({[(1S,3R,5Z,7E,11α)-1,3,25-Trihydroxy-9,10-secocholesta-5,7,10-trien-11-yl]carbonyl}oxy)propanoic acid

  • Molecular FormulaC31H48O7
  • Average mass532.709 Da
  • Monoisotopic mass532.340027 Da
  • ChemSpider ID8432019

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

1H-Indene-5-carboxylic acid, 7-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-3-[(1R)-5-hydroxy-1,5-dimethylhexyl]-3a-methyl-, 2-carboxyethyl ester, (3R,3aR,5S,7E,7aS)- [ACD/Index Name]
3-({[(1S,3R,5Z,7E,11α)-1,3,25-Trihydroxy-9,10-secocholesta-5,7,10-trien-11-yl]carbonyl}oxy)propanoic acid [ACD/IUPAC Name]
3-({[(1S,3R,5Z,7E,11α)-1,3,25-Trihydroxy-9,10-secocholesta-5,7,10-trien-11-yl]carbonyl}oxy)propansäure [German] [ACD/IUPAC Name]
Acide 3-({[(1S,3R,5Z,7E,11α)-1,3,25-trihydroxy-9,10-sécocholesta-5,7,10-trién-11-yl]carbonyl}oxy)propanoïque [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 698.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 116.9±6.0 kJ/mol
Flash Point: 219.2±25.0 °C
Index of Refraction: 1.558
Molar Refractivity: 146.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 55.49
ACD/KOC (pH 5.5): 225.22
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 1.06
ACD/KOC (pH 7.4): 4.29
Polar Surface Area: 124 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 453.7±5.0 cm3

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