(3α,5Beta,20S)-3,20-Dihydroxy-11-Oxopregnan-21-Oic Acid

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Properties Simple | Detailed

Formula C21H32O5
IUPAC Name (2s)-2-hydroxy-2-[(3r,5r,8s,9s,10s,13s,14s,17s)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
Molecular Mass 364.476 g·mol−1
Heat of Formation -1131.3 ± 16.7 kJ·mol−1
Dipole Moment 2.91 ± 1.08 D
Volume 448.79 Å 3
Surface Area 346.53 Å 2
HOMO Energy -9.68 ± 0.55 eV
LUMO Energy 0.52 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-hydroxy-2-[(3r,5r,8s,9s,10s,13s,14s,17s)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
  • (2s)-2-hydroxy-2-[(3r,5r,8s,9s,10s,13s,14s,17s)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanoic acid
  • (2s)-2-hydroxy-2-[(3r,5r,8s,9s,10s,13s,14s,17s)-3-hydroxy-11-keto-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
InChIKey AZHUSSGWDVTGEL-GTPQYNNJSA-N
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