Basic information
- CAS
69212-84-6- Standard SMILES
CCCCC[C@@H](/C=C/[C@@H]1[C@@H](CC#CCCCC(=O)OC)[C@H](OS(C)(=O)=O)C[C@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1- InChIKey
SQPOFFUQIGCFFX-JSZIAYGBSA-N- Molecular formula
- C36H44O9S
- Average molar mass
- 652.8 g/mol
- Monoisotopic mass
- 652.27060415
Names & identifiers
- Preferred name
- Prost-13-en-5-yn-1-oic acid, 11,15-bis(benzoyloxy)-9-[(methylsulfonyl)oxy]-, methyl ester, (9I(2),11I+/-,13E,15S)-
- IUPAC
- [(1R,2R,3R,4R)-2-[(E,3S)-3-benzoyloxyoct-1-enyl]-3-(7-methoxy-7-oxohept-2-ynyl)-4-methylsulfonyloxycyclopentyl] benzoate
Names & synonyms
DTXSID70110927869212-84-6Prost-13-en-5-yn-1-oic acid, 11,15-bis(benzoyloxy)-9-[(methylsulfonyl)oxy]-, methyl ester, (9I(2),11I+/-,13E,15S)-
Database identifiers
- CAS
69212-84-6- PubChem CID
- 165367490
- DTXSID
DTXSID701109278
Properties
Computed structural properties
- XLogP
- 7.4
- Topological polar surface area
- 131 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 19
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,160
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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