Found 1 result

Search term: C[C@@H](O[H])[C@H]1CC=C2[C@@]1(CCC3=C2C(C(=C4[C@@]3(C[C@@H]([C@@H](C4)O[H])O[H])C)O[H])=O)C (Found by conversion of search term to chemical structure (connectivity match))

ChemSpider 2D Image | (2beta,3beta,20S)-2,3,6,20-Tetrahydroxypregna-5,8,14-trien-7-one | C21H28O5

(2β,3β,20S)-2,3,6,20-Tetrahydroxypregna-5,8,14-trien-7-one

  • Molecular FormulaC21H28O5
  • Average mass360.444 Da
  • Monoisotopic mass360.193665 Da
  • ChemSpider ID113385462
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(2β,3β,20S)-2,3,6,20-Tetrahydroxypregna-5,8,14-trien-7-on [German] [ACD/IUPAC Name]
(2β,3β,20S)-2,3,6,20-Tetrahydroxypregna-5,8,14-trien-7-one [ACD/IUPAC Name]
(2β,3β,20S)-2,3,6,20-Tétrahydroxyprégna-5,8,14-trién-7-one [French] [ACD/IUPAC Name]
Pregna-5,8,14-trien-7-one, 2,3,6,20-tetrahydroxy-, (2β,3β,20S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 595.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.8±6.0 kJ/mol
Flash Point: 327.8±26.6 °C
Index of Refraction: 1.636
Molar Refractivity: 95.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.90
ACD/KOC (pH 5.5): 152.79
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.77
ACD/KOC (pH 7.4): 150.27
Polar Surface Area: 98 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 63.5±5.0 dyne/cm
Molar Volume: 267.5±5.0 cm3

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