18-(1,3-Dithiolan-2-Yl)Pregn-4-Ene-3,20-Dione

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Properties Simple | Detailed

Formula C24H34O2S2
IUPAC Name (8s,9s,10r,13r,14s,17s)-17-acetyl-13-(1,3-dithiolan-2-ylmethyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Molecular Mass 418.656 g·mol−1
Heat of Formation -425.7 ± 16.7 kJ·mol−1
Dipole Moment 2.10 ± 1.08 D
Volume 516.4 Å 3
Surface Area 385.42 Å 2
HOMO Energy -8.81 ± 0.55 eV
LUMO Energy -0.42 ± eV
Point Group Symmetry C1
Synonyms
  • (8s,9s,10r,13r,14s,17s)-13-(1,3-dithiolan-2-ylmethyl)-17-ethanoyl-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
  • (8s,9s,10r,13r,14s,17s)-17-acetyl-13-(1,3-dithiolan-2-ylmethyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
  • 3,20-dioxopregn-4-ene-18'-carboxaldehyde cyclic 18'-(1,2-ethandiylmercaptal)
  • dccem
  • pregn-4-ene-18-carboxaldehyde, 3,20-dioxo-, cyclic 18-(1,2-ethanediyl mercaptal)
CAS Number(s)
  • 123376-04-5
InChIKey PFDJFFZMFSJHKT-XCUVIRGDSA-N
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