(3β,20S)-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-[(1s)-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 -479.1 ± 16.7 kJ·mol−1
Dipole Moment 1.47 ± 1.08 D
Volume 549.26 Å 3
Surface Area 415.31 Å 2
HOMO Energy -8.37 ± 0.55 eV
LUMO Energy 3.37 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,8s,9s,10r,13s,14s,17s)-10,13-dimethyl-17-[(1s)-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-[(1s)-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-[(1s)-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-[(1s)-1-isopentylsulfanylethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol
InChIKey LHCQLAFJKZXZJJ-MJHCCXMASA-N
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