ChemSpider 2D Image | (11beta)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl 4-({4-[(1,4-dioxo-1,2,3,4-tetrahydro-6-phthalazinyl)amino]butyl}amino)-4-oxobutanoate | C37H48N4O9

(11β)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl 4-({4-[(1,4-dioxo-1,2,3,4-tetrahydro-6-phthalazinyl)amino]butyl}amino)-4-oxobutanoate

  • Molecular FormulaC37H48N4O9
  • Average mass692.798 Da
  • Monoisotopic mass692.342102 Da
  • ChemSpider ID117773
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(11β)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl 4-({4-[(1,4-dioxo-1,2,3,4-tetrahydro-6-phthalazinyl)amino]butyl}amino)-4-oxobutanoate [ACD/IUPAC Name]
(11β)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl-4-({4-[(1,4-dioxo-1,2,3,4-tetrahydro-6-phthalazinyl)amino]butyl}amino)-4-oxobutanoat [German] [ACD/IUPAC Name]
4-({4-[(1,4-Dioxo-1,2,3,4-tétrahydro-6-phtalazinyl)amino]butyl}amino)-4-oxobutanoate de (11β)-11,17-dihydroxy-3,20-dioxoprégn-4-én-21-yle [French] [ACD/IUPAC Name]
Butanoic acid, 4-oxo-4-[[4-[(1,2,3,4-tetrahydro-1,4-dioxo-6-phthalazinyl)amino]butyl]amino]-, (11β)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl ester [ACD/Index Name]
80632-50-4 [RN]
C21-HS-Abi
Cortisol-21-hemisuccinate-aminobutylisoluminol
Pregn-4-ene-3,20-dione, 11,17-dihydroxy-21-(1,4-dioxo-4-((4-((1,2,3,4-tetrahydro-1,4-dioxo-6-phthalazinyl)amino)butyl)amino)butoxy)-, (11β)-

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.629
Molar Refractivity: 179.8±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.44
ACD/KOC (pH 5.5): 199.01
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.44
ACD/KOC (pH 7.4): 199.09
Polar Surface Area: 200 Å2
Polarizability: 71.3±0.5 10-24cm3
Surface Tension: 68.8±5.0 dyne/cm
Molar Volume: 506.1±5.0 cm3

Click to predict properties on the Chemicalize site






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