ChemSpider 2D Image | (2S,4R)-4-[(3R,5S,6R,7S,8S,10R,12S,13R,14S,17S)-6-Ethyl-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid (non-preferred name) | C27H46O5

(2S,4R)-4-[(3R,5S,6R,7S,8S,10R,12S,13R,14S,17S)-6-Ethyl-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid (non-preferred name)

  • Molecular FormulaC27H46O5
  • Average mass450.651 Da
  • Monoisotopic mass450.334534 Da
  • ChemSpider ID114816643

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(2S,4R)-4-[(3R,5S,6R,7S,8S,10R,12S,13R,14S,17S)-6-Ethyl-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid (non-preferred name) [ACD/IUPAC Name]
(2S,4R)-4-[(3R,5S,6R,7S,8S,10R,12S,13R,14S,17S)-6-Ethyl-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentansäure (non-preferred name) [German] [ACD/IUPAC Name]
Acide (2S,4R)-4-[(3R,5S,6R,7S,8S,10R,12S,13R,14S,17S)-6-éthyl-3,7,12-trihydroxy-10,13-diméthylhexadécahydro-1H-cyclopenta[a]phénanthrén-17-yl]-2-méthylpentanoïque (non-preferred name) [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 602.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.9±6.0 kJ/mol
Flash Point: 332.4±28.0 °C
Index of Refraction: 1.539
Molar Refractivity: 125.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 28.37
ACD/KOC (pH 5.5): 228.07
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.67
Polar Surface Area: 98 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 399.3±3.0 cm3

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