ChemSpider 2D Image | (3S)-3-[(3S,5R,7S,8S,9R,10R,12R,13S,14R,17S)-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid (non-preferred name) | C23H38O5

(3S)-3-[(3S,5R,7S,8S,9R,10R,12R,13S,14R,17S)-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid (non-preferred name)

  • Molecular FormulaC23H38O5
  • Average mass394.545 Da
  • Monoisotopic mass394.271912 Da
  • ChemSpider ID111311244

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3S)-3-[(3S,5R,7S,8S,9R,10R,12R,13S,14R,17S)-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid (non-preferred name) [ACD/IUPAC Name]
(3S)-3-[(3S,5R,7S,8S,9R,10R,12R,13S,14R,17S)-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]butansäure (non-preferred name) [German] [ACD/IUPAC Name]
Acide (3S)-3-[(3S,5R,7S,8S,9R,10R,12R,13S,14R,17S)-3,7,12-trihydroxy-10,13-diméthylhexadécahydro-1H-cyclopenta[a]phénanthrén-17-yl]butanoïque (non-preferred name) [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: 574.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.8±6.0 kJ/mol
Flash Point: 315.3±26.6 °C
Index of Refraction: 1.563
Molar Refractivity: 106.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 1.74
ACD/KOC (pH 5.5): 29.32
ACD/LogD (pH 7.4): -0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 98 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 328.3±3.0 cm3

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