(3β,20R)-20-[(3-Methylbutyl)Sulfanyl]Pregn-5-En-3-Ol

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Properties Simple | Detailed

Formula C26H44OS
IUPAC Name (3s,8s,9s,10r,13s,14s,17s)-17-[(1r)-1-isopentylsulfanylethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol
Molecular Mass 404.692 g·mol−1
Heat of Formation -478.7 ± 16.7 kJ·mol−1
Dipole Moment 3.26 ± 1.08 D
Volume 544.08 Å 3
Surface Area 409.67 Å 2
HOMO Energy -8.34 ± 0.55 eV
LUMO Energy 0.36 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,8s,9s,10r,13s,14s,17s)-10,13-dimethyl-17-[(1r)-1-(3-methylbutylsulfanyl)ethyl]-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-(isoamylthio)ethyl]-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-(isopentylthio)ethyl]-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-isopentylsulfanylethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol
  • 22-thiacholesterol
CAS Number(s)
  • 94156-75-9
InChIKey LHCQLAFJKZXZJJ-XSLNCIIRSA-N
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DOI
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