Pregnanediol (Van)

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Properties Simple | Detailed

Formula C21H36O2
IUPAC Name (3r,5r,8r,9s,10s,13s,14s,17s)-17-[(1s)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-ol
Molecular Mass 320.509 g·mol−1
Heat of Formation -665.4 ± 16.7 kJ·mol−1
Dipole Moment 1.96 ± 1.08 D
Volume 428.36 Å 3
Surface Area 331.86 Å 2
HOMO Energy -10.03 ± 0.55 eV
LUMO Energy 2.90 ± eV
Point Group Symmetry C1
Synonyms
  • (3r,5r,8r,9s,10s,13s,14s,17s)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-ol
  • 3.alpha.,20.alpha.-dihydroxy-5.beta.-pregnane
  • 5.beta.-pregnane, 3.alpha.,20.alpha.-dihydroxy-
  • 5.beta.-pregnane-3.alpha.,20.alpha.-diol
  • 5beta-pregnane-3alpha,20alpha-diol
  • d00189
  • diol
  • pregnandiol
  • pregnane-3,20-diol, (3.alpha.,5.beta.,20s)-
  • pregnanediol
  • pregnanediol (jan)
CAS Number(s)
  • 80-92-2
InChIKey YWYQTGBBEZQBGO-BERLURQNSA-N
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