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

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Properties Simple | Detailed

Formula C22H28O5
IUPAC Name methyl 2-[(8s,9s,10r,11s,13s,14s,17s)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-acetate
Molecular Mass 372.455 g·mol−1
Heat of Formation -829.3 ± 16.7 kJ·mol−1
Dipole Moment 4.77 ± 1.08 D
Volume 448.13 Å 3
Surface Area 352.22 Å 2
HOMO Energy -9.76 ± 0.55 eV
LUMO Energy -0.36 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[(8s,9s,10r,11s,13s,14s,17s)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid methyl ester
  • 2-[(8s,9s,10r,11s,13s,14s,17s)-11-hydroxy-3-keto-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-keto-acetic acid methyl ester
  • methyl 11-hydroxy-3,20-dioxo-1,4-pregnadien-21-oate
  • methyl 2-[(8s,9s,10r,11s,13s,14s,17s)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-acetate
  • methyl 2-[(8s,9s,10r,11s,13s,14s,17s)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethanoate
  • methyl 2-[(8s,9s,10r,11s,13s,14s,17s)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate
  • mohdop
  • pregna-1,4-dien-21-oic acid, 11-hydroxy-3,20-dioxo-, methyl ester, (11beta)-
CAS Number(s)
  • 54602-96-9
InChIKey JZCOBGHTAHKMBZ-CNUHWHHESA-N
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