(3α,5Beta,20R)-3,17,20-Trihydroxy-11-Oxopregnan-21-Oic Acid

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Properties Simple | Detailed

Formula C21H32O6
IUPAC Name (2r)-2-[(3r,5r,8s,9s,10s,13s,14s,17r)-3,17-dihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-acetic acid
Molecular Mass 380.475 g·mol−1
Heat of Formation -1318.5 ± 16.7 kJ·mol−1
Dipole Moment 3.67 ± 1.08 D
Volume 453.45 Å 3
Surface Area 346.81 Å 2
HOMO Energy -9.68 ± 0.55 eV
LUMO Energy 0.46 ± eV
Point Group Symmetry C1
Synonyms
  • (2r)-2-[(3r,5r,8s,9s,10s,13s,14s,17r)-3,17-dihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-acetic acid
  • (2r)-2-[(3r,5r,8s,9s,10s,13s,14s,17r)-3,17-dihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-ethanoic acid
  • (2r)-2-[(3r,5r,8s,9s,10s,13s,14s,17r)-3,17-dihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-hydroxyacetic acid
  • (2r)-2-[(3r,5r,8s,9s,10s,13s,14s,17r)-3,17-dihydroxy-11-keto-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-acetic acid
  • 3alpha,17,20-trihydroxy-11-oxopregnan-21-oic acid
  • cortolonic acid
CAS Number(s)
  • 52077-56-2
InChIKey WSGDQTSOKWCQOM-MLKYROJOSA-N
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