(3α,5Beta,11Beta,20S)-3,11,17,20-Tetrahydroxypregnan-21-Oic Acid

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Formula C21H34O6
IUPAC Name (2s)-2-hydroxy-2-[(3r,5r,8s,9s,10s,11s,13s,14s,17r)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
Molecular Mass 382.491 g·mol−1
Heat of Formation -1363.8 ± 16.7 kJ·mol−1
Dipole Moment 3.59 ± 1.08 D
Volume 457.57 Å 3
Surface Area 350.31 Å 2
HOMO Energy -9.99 ± 0.55 eV
LUMO Energy 0.30 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-hydroxy-2-[(3r,5r,8s,9s,10s,11s,13s,14s,17r)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
  • (2s)-2-hydroxy-2-[(3r,5r,8s,9s,10s,11s,13s,14s,17r)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanoic acid
  • 3alpha,11beta,17,20-tetrahydroxypregnan-21-oic acid
  • cortolic acid
CAS Number(s)
  • 52077-59-5
InChIKey OLMLRNWYSYNMBM-RIEHMIHFSA-N
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