ChemSpider 2D Image | (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-Dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate (non-preferred name) | C22H31O3

(2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-Dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate (non-preferred name)

  • Molecular FormulaC22H31O3
  • Average mass343.480 Da
  • Monoisotopic mass343.227875 Da
  • ChemSpider ID34448854
  • Charge - Charge

    defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-Dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoat (non-preferred name) [German] [ACD/IUPAC Name]
(2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-Dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate (non-preferred name) [ACD/IUPAC Name]
(2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-Diméthyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-17-yl]propanoate (non-preferred name) [French] [ACD/IUPAC Name]
3-oxo-23,24-bisnor-4-cholenoate
3-oxo-23,24-bisnorchol-4-en-22-oate
3-oxo-23,24-bisnor-chol-4-en-22-oate
3-oxo-23,24-bisnorchol-4-en-22-oate(1-)
4-BNC(1-)
  • Miscellaneous
    • Chemical Class:

      A steroid acid anion that is the conjugate base of 3-oxo-23,24-bisnor-chol-4-en-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. ChEBI CHEBI:83777

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 505.1±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 84.8±6.0 kJ/mol
Flash Point: 273.4±18.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 112.81
ACD/KOC (pH 5.5): 575.41
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 1.78
ACD/KOC (pH 7.4): 9.09
Polar Surface Area: 57 Å2
Polarizability:
Surface Tension:
Molar Volume:

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