ChemSpider 2D Image | 4-{[(9xi,11beta)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoic acid | C25H34O8

4-{[(9ξ,11β)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoic acid

  • Molecular FormulaC25H34O8
  • Average mass462.533 Da
  • Monoisotopic mass462.225372 Da
  • ChemSpider ID23977539

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

4-{[(9ξ,11β)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[(9ξ,11β)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-{[(9ξ,11β)-11,17-dihydroxy-3,20-dioxoprégn-4-én-21-yl]oxy}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(9ξ,11β)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl] ester [ACD/Index Name]
2203-97-6 [RN]
4-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoicacid
4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanoic acid
8-[[(4R)-3,4-Dihydro-5-methyl-2H-1-benzopyran-4-yl]amino]-N-(2-hydroxyethyl)-N,2-dimethyl-imidazo[1,2-a]pyridine-6-carboxamide;PF-03716556
Hydrocortisone 21-hemisuccinate
hydrocortisone 21-hemisuccinate*free acid
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 685.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 115.0±6.0 kJ/mol
Flash Point: 231.1±25.0 °C
Index of Refraction: 1.587
Molar Refractivity: 116.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 1.04
ACD/KOC (pH 5.5): 16.01
ACD/LogD (pH 7.4): -1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 138 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 345.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement