(3S,8S,9S,10R,13S,14S,17R)-10,13-Dimethyl-17-[(2S)-1-Sulfanyl-2-Propanyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-3-Ol

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Properties Simple | Detailed

Formula C22H36OS
IUPAC Name (3s,8s,9s,10r,13s,14s,17r)-10,13-dimethyl-17-[(1s)-1-methyl-2-sulfanyl-ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol
Molecular Mass 348.586 g·mol−1
Heat of Formation -386.8 ± 16.7 kJ·mol−1
Dipole Moment 1.54 ± 1.08 D
Volume 459.56 Å 3
Surface Area 358.99 Å 2
HOMO Energy -8.77 ± 0.55 eV
LUMO Energy -0.15 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,8s,9s,10r,13s,14s,17r)-10,13-dimethyl-17-[(1s)-1-methyl-2-sulfanyl-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,17r)-10,13-dimethyl-17-[(2s)-1-sulfanylpropan-2-yl]-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,17r)-17-[(1s)-2-mercapto-1-methyl-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,17r)-17-[(1s)-2-mercapto-1-methylethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol
  • 22-tbco
  • 22-thio-23,24-bisnor-5-cholen-3-ol
CAS Number(s)
  • 116523-89-8
InChIKey IWHLHPLQPDAYMQ-NBOCEFNVSA-N
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