17β-Hydroxy-10-Methylthioestra-1,4-Dien-3-One

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Properties Simple | Detailed

Formula C19H26O2S
IUPAC Name (8s,9s,10s,13s,14s,17s)-17-hydroxy-13-methyl-10-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Molecular Mass 318.474 g·mol−1
Heat of Formation -356.2 ± 16.7 kJ·mol−1
Dipole Moment 3.38 ± 1.08 D
Volume 390.97 Å 3
Surface Area 308.63 Å 2
HOMO Energy -8.89 ± 0.55 eV
LUMO Energy -0.85 ± eV
Point Group Symmetry C1
Synonyms
  • (8s,9s,10s,13s,14s,17s)-17-hydroxy-13-methyl-10-(methylthio)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
  • (8s,9s,10s,13s,14s,17s)-17-hydroxy-13-methyl-10-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
InChIKey YSNDCELATLCSQS-KOUJMVCDSA-N
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