ChemSpider 2D Image | 3-({[(6alpha,11beta)-11,17-Dihydroxy-6-methyl-3,20-dioxopregna-1,4-dien-21-yl]oxy}carbonyl)-2-ethylpentanoic acid | C30H42O8

3-({[(6α,11β)-11,17-Dihydroxy-6-methyl-3,20-dioxopregna-1,4-dien-21-yl]oxy}carbonyl)-2-ethylpentanoic acid

  • Molecular FormulaC30H42O8
  • Average mass530.650 Da
  • Monoisotopic mass530.287964 Da
  • ChemSpider ID226018

  • defined stereocentres - 8 of 10 defined stereocentres

More details:

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

3-({[(6α,11β)-11,17-Dihydroxy-6-methyl-3,20-dioxopregna-1,4-dien-21-yl]oxy}carbonyl)-2-ethylpentanoic acid [ACD/IUPAC Name]
3-({[(6α,11β)-11,17-Dihydroxy-6-methyl-3,20-dioxopregna-1,4-dien-21-yl]oxy}carbonyl)-2-ethylpentansäure [German] [ACD/IUPAC Name]
Acide 3-({[(6α,11β)-11,17-dihydroxy-6-méthyl-3,20-dioxoprégna-1,4-dién-21-yl]oxy}carbonyl)-2-éthylpentanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, 2,3-diethyl-, mono[(6α,11β)-11,17-dihydroxy-6-methyl-3,20-dioxopregna-1,4-dien-21-yl] ester [ACD/Index Name]
1110-28-7 [RN]

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

NSC85997 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 708.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.4±6.0 kJ/mol
Flash Point: 227.1±26.4 °C
Index of Refraction: 1.574
Molar Refractivity: 139.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 17.75
ACD/KOC (pH 5.5): 125.89
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.03
Polar Surface Area: 138 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 56.0±5.0 dyne/cm
Molar Volume: 421.2±5.0 cm3

Click to predict properties on the Chemicalize site


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