(3β)-Chol-5-En-22-Yne-3,20-Diol

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Properties Simple | Detailed

Formula C24H36O2
IUPAC Name (3s,8s,9s,10r,13s,14s,17s)-17-[(1r)-1-hydroxy-1-methyl-but-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 356.541 g·mol−1
Heat of Formation -364.9 ± 16.7 kJ·mol−1
Dipole Moment 3.33 ± 1.08 D
Volume 469.13 Å 3
Surface Area 374.55 Å 2
HOMO Energy -9.26 ± 0.55 eV
LUMO Energy 1.23 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,8s,9s,10r,13s,14s,17s)-17-[(1r)-1-hydroxy-1-methyl-but-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-methylbut-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-hydroxypent-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-propynyl)-5-pregnen-3,20-diol
  • 20-pp-diol
  • chol-5-en-22-yne-3,20-diol, (3beta)-
CAS Number(s)
  • 86562-07-4
InChIKey DHUMPSYBGWWJTC-OPKHLUCYSA-N
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