(11β,20S)-11,20-Dihydroxy-3-Oxopregn-4-En-21-Oic Acid

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Properties Simple | Detailed

Formula C21H30O5
IUPAC Name (2s)-2-hydroxy-2-[(8s,9s,10r,11s,13s,14s,17s)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
Molecular Mass 362.460 g·mol−1
Heat of Formation -1034.0 ± 16.7 kJ·mol−1
Dipole Moment 5.44 ± 1.08 D
Volume 442.57 Å 3
Surface Area 344.29 Å 2
HOMO Energy -9.71 ± 0.55 eV
LUMO Energy 0.07 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-hydroxy-2-[(8s,9s,10r,11s,13s,14s,17s)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
  • (2s)-2-hydroxy-2-[(8s,9s,10r,11s,13s,14s,17s)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanoic acid
  • (2s)-2-hydroxy-2-[(8s,9s,10r,11s,13s,14s,17s)-11-hydroxy-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
  • 11,20-dihydroxy-4-pregnene-3-one-21-oic acid
  • 11beta,20 beta-dihydroxy-4-pregnene-3-one-21-oic acid
  • dioh-4-poa
CAS Number(s)
  • 27149-68-4
InChIKey NCZRCNAAHNGILW-CPZQJQDXSA-N
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