(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

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Formula C37H48N4O9
IUPAC Name [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-oxo-ethyl] 4-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)amino]butylamino]-4-oxo-butanoate
Molecular Mass 692.798 g·mol−1
Heat of Formation -1580.8 ± 16.7 kJ·mol−1
Dipole Moment 4.37 ± 1.08 D
Volume 823.97 Å 3
Surface Area 557.9 Å 2
HOMO Energy -9.36 ± 0.55 eV
LUMO Energy -1.35 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[4-[(1,4-diketo-2,3-dihydrophthalazin-6-yl)amino]butylamino]-4-keto-butyric acid [2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-3-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester
  • 4-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)amino]butylamino]-4-oxobutanoic acid [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-oxoethyl] ester
  • [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-oxo-ethyl] 4-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)amino]butylamino]-4-oxo-butanoate
  • [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-oxoethyl] 4-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)amino]butylamino]-4-oxobutanoate
  • 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)-, (11beta)-
CAS Number(s)
  • 80632-50-4
InChIKey NCVNXZMHSDAIBY-YMHOGYMYSA-N
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