Prednimustine

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Properties Simple | Detailed

Formula C35H45Cl2NO6
IUPAC Name [2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
Molecular Mass 646.641 g·mol−1
Heat of Formation -1121.2 ± 16.7 kJ·mol−1
Dipole Moment 6.94 ± 1.08 D
Volume 776.5 Å 3
Surface Area 574.39 Å 2
HOMO Energy -8.35 ± 0.55 eV
LUMO Energy -0.38 ± eV
Point Group Symmetry C1
Synonyms
  • (11beta)-11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoate
  • 11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 21-(4-(p-(bis(2-chloroethyl)amino)phenyl)butyrate)
  • 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid [2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester
  • 4-[4-[bis(2-chloroethyl)amino]phenyl]butyric acid [2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-3-keto-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester
  • [2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
  • chlorambucil ester of prednisolone
  • chlorambucil prednisolone ester
  • d05602
  • prednimustine (usan)
  • prednisolone 21-(4-(p-(bis(2-chloroethyl)amino)phenyl)butyrate)
  • pregna-1,4-diene-3,20-dione, 11-beta,17,21-trihydroxy-, 21-(4-(p-(bis(2-chloroethyl)amino)phenyl)butyrate)
  • pregna-1,4-diene-3,20-dione, 11beta,17,21-trihydroxy-, 21-(4-(p-(bis(2-chloroethyl)amino)phenyl)butyrate) (8ci)
  • pregna-1,4-diene-3,20-dione, 21-(4-(4-(bis(2-chloroethyl)amino)phenyl)-1-oxobutoxy)-11,17-dihydroxy-, (11beta)-
CAS Number(s)
  • 29069-24-7
InChIKey HFVNWDWLWUCIHC-GUPDPFMOSA-N
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