Pregn-5-Ene-3,20-Diol, 20-(1-Hexynyl)-, (3β,20R)-

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Properties Simple | Detailed

Formula C27H42O2
IUPAC Name (3s,8s,9s,10r,13s,14s,17s)-17-[(1r)-1-hydroxy-1-methyl-hept-2-ynyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol
Molecular Mass 398.621 g·mol−1
Heat of Formation -427.9 ± 16.7 kJ·mol−1
Dipole Moment 2.88 ± 1.08 D
Volume 538.79 Å 3
Surface Area 427.55 Å 2
HOMO Energy -9.24 ± 0.55 eV
LUMO Energy 1.25 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,8s,9s,10r,13s,14s,17s)-17-[(1r)-1-hydroxy-1-methyl-hept-2-ynyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol
  • (3s,8s,9s,10r,13s,14s,17s)-17-[(1r)-1-hydroxy-1-methylhept-2-ynyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol
  • (3s,8s,9s,10r,13s,14s,17s)-17-[(2r)-2-hydroxyoct-3-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol
  • 20-(1-hexynyl)-5-pregnen-3,20-diol
  • 20-hyp-diol
CAS Number(s)
  • 86532-88-9
InChIKey QJRTUVMLFBAMGN-APGJSSKUSA-N
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