(10Xi,17β)-17-Hydroxy-10-Sulfanylestr-4-En-3-One

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Properties Simple | Detailed

Formula C18H26O2S
IUPAC Name (8s,9s,10s,13s,14s,17s)-17-hydroxy-13-methyl-10-sulfanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Molecular Mass 306.463 g·mol−1
Heat of Formation -448.3 ± 16.7 kJ·mol−1
Dipole Moment 2.44 ± 1.08 D
Volume 379.05 Å 3
Surface Area 301.44 Å 2
HOMO Energy -9.18 ± 0.55 eV
LUMO Energy -0.68 ± eV
Point Group Symmetry C1
Synonyms
  • (8s,9s,10s,13s,14s,17s)-17-hydroxy-10-mercapto-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
  • (8s,9s,10s,13s,14s,17s)-17-hydroxy-13-methyl-10-sulfanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
InChIKey VVJCUUBNICZCTD-UGDFAFBOSA-N
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