15-cyclohexyl-omega-pentanor-7-thiaprostaglandin E1
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Basic information
- CAS
83009-96-5- Standard SMILES
COC(=O)CCCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/C(O)C1CCCCC1- InChIKey
QNKCYDKEIICCMC-AGUCSVEYSA-N- Molecular formula
- C21H34O5S
- Average molar mass
- 398.6 g/mol
- Monoisotopic mass
- 398.21269535
Overview
RN given refers to (1R-(1alpha,2beta(1E,3S*),3alpha))-isomer; structure given in first source
Names & identifiers
- Preferred name
- 15-cyclohexyl-omega-pentanor-7-thiaprostaglandin E1
- IUPAC
- methyl 6-[(1R,2S,3R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoate
- English name
- Hexanoic acid, 6-((2-(3-cyclohexyl-3-hydroxy-1-propenyl)-3-hydroxy-5-o xocyclopentyl)thio)-, methyl ester, (1R-(1alpha,2beta(1E,3S*),3alpha)) -
- Molecular formula
- C21H34O5S
- Molecular weight
- 398.56
Names & synonyms
Cpt-PGE183009-96-515-Cyclohexyl-omega-pentanor-7-thiaprostaglandin E1RefChem:78756methyl 6-[(1R,2S,3R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoateHexanoic acid, 6-((2-(3-cyclohexyl-3-hydroxy-1-propenyl)-3-hydroxy-5-oxocyclopentyl)thio)-, methyl ester, (1R-(1alpha,2beta(1E,3S*),3alpha))-Hexanoic acid, 6-[[(1R,2S,3R)-2-[(1E,3S)-3-cyclohexyl-3-hydroxy-1-propen-1-yl]-3-hydroxy-5-oxocyclopentyl]thio]-, methyl esterHexanoic acid, 6-((2-(3-cyclohexyl-3-hydroxy-1-propenyl)-3-hydroxy-5-o xocyclopentyl)thio)-, methyl ester, (1R-(1alpha,2beta(1E,3S*),3alpha)) -
Database identifiers
- CAS
83009-96-5- PubChem CID
- 6439633
Properties
Computed structural propertiesFilling in
- XLogP
- 3
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 11
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 501
Physicochemical properties
- Boiling point
- 542.293 · 542.293±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.169 · 1.169±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.47 · 13.470±0.60(predicted)
Related reactions
0 records
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Compound notes
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