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

Molecule SVG Image

Properties Simple | Detailed

Formula C20H33NO4S
IUPAC Name methyl 4-[[(3ar,4r,5r,6as)-5-hydroxy-4-[(e,3s)-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 -815.0 ± 16.7 kJ·mol−1
Dipole Moment 1.67 ± 1.08 D
Volume 497.93 Å 3
Surface Area 363.67 Å 2
HOMO Energy -8.87 ± 0.55 eV
LUMO Energy -0.38 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[[(3ar,4r,5r,6as)-5-hydroxy-4-[(e,3s)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[d]pyrrol-2-yl]thio]butanoic acid methyl ester
  • 4-[[(3ar,4r,5r,6as)-5-hydroxy-4-[(e,3s)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[d]pyrrol-2-yl]thio]butyric acid methyl ester
  • beta-thia-imino-prostacyclin
  • butanoic acid, 4-((3,3a,4,5,6,6a-hexahydro-5-hydroxy-4-(3-hydroxy-1-octenyl)cyclopenta(b)pyrrol-2-yl)thio)-, methyl ester, (3ar-(3aalpha,4alpha(1e,3s*),5beta,6aalpha))-
  • hoe 892
  • hoe-892
  • methyl 4-[[(3ar,4r,5r,6as)-5-hydroxy-4-[(e,3s)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[d]pyrrol-2-yl]sulfanyl]butanoate
  • s 79 2892 a
CAS Number(s)
  • 75111-35-2
InChIKey TUOQTRVLPKMMDB-KNAQOGQBSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H S C O N