Methyl 4-({(3As,4S,5S,6Ar)-5-Hydroxy-4-[(1E,3R)-3-Hydroxy-1-Octen-1-Yl]-3,3A,4,5,6,6A-Hexahydrocyclopenta[B]Pyrrol-2-Yl}Sulfanyl)Butanoate

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Properties Simple | Detailed

Formula C20H33NO4S
IUPAC Name methyl 4-[[(3as,4s,5s,6ar)-5-hydroxy-4-[(e,3r)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-yl]sulfanyl]butanoate
Molecular Mass 383.545 g·mol−1
Heat of Formation -802.7 ± 16.7 kJ·mol−1
Dipole Moment 3.19 ± 1.08 D
Volume 494.33 Å 3
Surface Area 382.27 Å 2
HOMO Energy -8.72 ± 0.55 eV
LUMO Energy 2.85 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[[(3as,4s,5s,6ar)-5-hydroxy-4-[(e,3r)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[d]pyrrol-2-yl]thio]butanoic acid methyl ester
  • 4-[[(3as,4s,5s,6ar)-5-hydroxy-4-[(e,3r)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[d]pyrrol-2-yl]thio]butyric acid methyl ester
  • methyl (+-)-4-(((3ar*,4r*,5r*,6as*)-3,3a,4,5,6,6a-hexahydro-5-hydroxy-4-((e)-(3s*)-3-hydroxy-1-octenyl)cyclopenta(b)pyrrol-2-yl)thio)butyrate
  • tilsuprost
  • tilsuprostum [latin]
CAS Number(s)
  • 80225-28-1
InChIKey TUOQTRVLPKMMDB-YSVNEXHHSA-N
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