ChemSpider 2D Image | (3beta,5alpha,10xi,13xi,20S)-20-Hydroxypregnan-3-yl hydrogen sulfate | C21H36O5S

(3β,5α,10ξ,13ξ,20S)-20-Hydroxypregnan-3-yl hydrogen sulfate

  • Molecular FormulaC21H36O5S
  • Average mass400.573 Da
  • Monoisotopic mass400.228333 Da
  • ChemSpider ID58817984
  • defined stereocentres - 7 of 9 defined stereocentres


More details:






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

(3β,5α,10ξ,13ξ,20S)-20-Hydroxypregnan-3-yl hydrogen sulfate [ACD/IUPAC Name]
(3β,5α,10ξ,13ξ,20S)-20-Hydroxypregnan-3-ylhydrogensulfat [German] [ACD/IUPAC Name]
Hydrogénosulfate de (3β,5α,10ξ,13ξ,20S)-20-hydroxyprégnan-3-yle [French] [ACD/IUPAC Name]
Pregnane-3,20-diol, 3-(hydrogen sulfate), (3β,5α,10ξ,13ξ,20S)- [ACD/Index Name]
65423-37-2 [RN]
pregnane-3,20-diol 3-sulfate

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.560
Molar Refractivity: 104.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): -0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 51.1±5.0 dyne/cm
Molar Volume: 323.7±5.0 cm3

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