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ChemSpider 2D Image | (3beta,16beta,20S)-3-Amino-20-hydroxy-16,21-epoxycholestan-21-one | C27H45NO3


  • Molecular FormulaC27H45NO3
  • Average mass431.651 Da
  • Monoisotopic mass431.339935 Da
  • ChemSpider ID57641768
  • defined stereocentres - 9 of 10 defined stereocentres

More details:

Date of deprecation: 17:55, Oct 9, 2019
Reason for deprecation: Deprecate record: Missing stereochemistry.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

(3β,16β,20S)-3-Amino-20-hydroxy-16,21-epoxycholestan-21-on [German] [ACD/IUPAC Name]
(3β,16β,20S)-3-Amino-20-hydroxy-16,21-epoxycholestan-21-one [ACD/IUPAC Name]
(3β,16β,20S)-3-Amino-20-hydroxy-16,21-époxycholestan-21-one [French] [ACD/IUPAC Name]
Cholestan-21-one, 3-amino-16,21-epoxy-20-hydroxy-, (3β,16β,20S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 548.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 95.2±6.0 kJ/mol
Flash Point: 285.6±21.8 °C
Index of Refraction: 1.526
Molar Refractivity: 123.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 2.65
ACD/KOC (pH 5.5): 9.20
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 3.63
ACD/KOC (pH 7.4): 12.63
Polar Surface Area: 73 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 402.9±3.0 cm3

Click to predict properties on the Chemicalize site