Methyl (11β)-11,17-Dihydroxy-3,20-Dioxopregna-1,4-Dien-21-Oate

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Properties Simple | Detailed

Formula C22H28O6
IUPAC Name methyl 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-acetate
Molecular Mass 388.454 g·mol−1
Heat of Formation -993.2 ± 16.7 kJ·mol−1
Dipole Moment 6.94 ± 1.08 D
Volume 458.12 Å 3
Surface Area 359.68 Å 2
HOMO Energy -9.73 ± 0.55 eV
LUMO Energy -0.61 ± eV
Point Group Symmetry C1
Synonyms
  • 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-oxoacetic acid methyl ester
  • 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-acetic acid methyl ester
  • methyl 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-ethanoate
  • methyl prednisolonate
  • pregna-1,4-dien-21-oic acid, 11,17-dihydroxy-3,20-dioxo-, methyl ester, (11beta)-
CAS Number(s)
  • 57072-99-8
InChIKey BYJMCPXILLQHFX-XWEMDTDISA-N
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