(3α,5Beta,20S)-Pregnane-3,17,20,21-Tetrol

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Formula C21H36O4
IUPAC Name (3r,5r,8r,9s,10s,13s,14s,17r)-17-[(1s)-1,2-dihydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
Molecular Mass 352.508 g·mol−1
Heat of Formation -1001.4 ± 16.7 kJ·mol−1
Dipole Moment 1.95 ± 1.08 D
Volume 443.16 Å 3
Surface Area 343.2 Å 2
HOMO Energy -9.98 ± 0.55 eV
LUMO Energy 2.32 ± eV
Point Group Symmetry C1
Synonyms
  • (3r,5r,8r,9s,10s,13s,14s,17r)-17-[(1s)-1,2-dihydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
  • 20alpha-hexahydro-reichstein's compound s
  • 5beta-pregnane-3alpha,17alpha,20alpha,21-tetrol
  • 5beta-pregnane-3alpha,17alpha,20beta,21-tetrol
  • pregnane-3,17,20,21-tetrol, (3alpha,5beta,20s)-
CAS Number(s)
  • 3615-89-2
InChIKey MQSSTQLJJOVNQF-YAWPOEEYSA-N
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