Pregnanetriol

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Formula C21H36O3
IUPAC Name (3r,5r,8r,9s,10s,13s,14s,17r)-17-[(1s)-1-hydroxyethyl]-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 336.509 g·mol−1
Heat of Formation -850.7 ± 16.7 kJ·mol−1
Dipole Moment 4.25 ± 1.08 D
Volume 434.64 Å 3
Surface Area 334.08 Å 2
HOMO Energy -9.93 ± 0.55 eV
LUMO Energy 2.65 ± eV
Point Group Symmetry C1
Synonyms
  • (3r,5r,8r,9s,10s,13s,14s,17r)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
  • 3alpha,17alpha,20alpha-trihydroxy-5beta-pregnane
  • 5-beta-pregnane-3-alpha,17-alpha,20-alpha-triol
  • 5beta-pregnane-3alpha,17alpha,20alpha-triol
  • pregnantriol
CAS Number(s)
  • 1098-45-9
InChIKey SCPADBBISMMJAW-UHHUKTEYSA-N
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