Methyl (11β,20S)-11,17,20-Trihydroxy-3-Oxopregna-1,4-Dien-21-Oate

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Properties Simple | Detailed

Formula C22H30O6
IUPAC Name methyl (2s)-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-hydroxy-acetate
Molecular Mass 390.470 g·mol−1
Heat of Formation -1087.9 ± 16.7 kJ·mol−1
Dipole Moment 7.71 ± 1.08 D
Volume 463.36 Å 3
Surface Area 361.26 Å 2
HOMO Energy -9.70 ± 0.55 eV
LUMO Energy -0.29 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-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-hydroxyacetic acid methyl ester
  • (2s)-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-hydroxy-acetic acid methyl ester
  • methyl (2s)-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-hydroxy-acetate
  • methyl (2s)-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-hydroxy-ethanoate
  • methyl (2s)-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-hydroxyacetate
CAS Number(s)
  • 97274-84-5
InChIKey KGGJWTUYUOSWNH-ZWTXCLGESA-N
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