ChemSpider 2D Image | Pregna-1,4-diene-3,20-dione, 11,17-dihydroxy-21-((3-sulfobenzoyl)oxy)-, (11beta)- | C28H32O9S

Pregna-1,4-diene-3,20-dione, 11,17-dihydroxy-21-((3-sulfobenzoyl)oxy)-, (11β)-

  • Molecular FormulaC28H32O9S
  • Average mass544.613 Da
  • Monoisotopic mass544.176697 Da
  • ChemSpider ID157981

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

3-({[(11β)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl]oxy}carbonyl)benzenesulfonic acid [ACD/IUPAC Name]
3-({[(11β)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl]oxy}carbonyl)benzolsulfonsäure [German] [ACD/IUPAC Name]
Acide 3-({[(11β)-11,17-dihydroxy-3,20-dioxoprégna-1,4-dién-21-yl]oxy}carbonyl)benzènesulfonique [French] [ACD/IUPAC Name]
Benzoic acid, 3-sulfo-, 1-[(11β)-11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl] ester [ACD/Index Name]
Pregna-1,4-diene-3,20-dione, 11,17-dihydroxy-21-((3-sulfobenzoyl)oxy)-, (11β)-
3694-41-5 [RN]
39175-74-1 [RN]
630-67-1 [RN]
Prednisolone metasulfobenzoate

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.652
Molar Refractivity: 135.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.71
ACD/LogD (pH 5.5): -1.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 164 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 73.3±5.0 dyne/cm
Molar Volume: 370.6±5.0 cm3

Click to predict properties on the Chemicalize site


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