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Molecule
Iloprost
CAS: 78919-13-8 · C22H32O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78919-13-8
- Molecular Formula
- C22H32O4
- Molecular Mass
- 360.49 g/mol
Identifiers
CAS Registry Number
78919-13-8
SMILES
CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O
InChI Key
HIFJCPQKFCZDDL-ACWOEMLNSA-N
InChI
InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18+,19-,20+,21+/m0/s1
Names and Synonyms
- Iloprost Common Name
- Pentanoic acid, 5-[(3aS,4R,5R,6aS)-hexahydro-5-hydroxy-4-[(1E,3S)-3-hydroxy-4-methyl-1-octen-6-yn-1-yl]-2(1H)-pentalenylidene]-, (5E)- Synonym
- Pentanoic acid, 5-[(3aS,4R,5R,6aS)-hexahydro-5-hydroxy-4-[(1E,3S)-3-hydroxy-4-methyl-1-octen-6-ynyl]-2(1H)-pentalenylidene]-, (5E)- Synonym
- (5E)-5-[(3aS,4R,5R,6aS)-Hexahydro-5-hydroxy-4-[(1E,3S)-3-hydroxy-4-methyl-1-octen-6-yn-1-yl]-2(1H)-pentalenylidene]pentanoic acid Synonym
- ZK 36374 Synonym
- Ciloprost Synonym
- Iloprost Synonym
- Ilomedin Synonym
- (1S,2R,3R,5S)-7-[(E)-4-Carboxybutylidene]-2-[(3S,1E)-3-hydroxy-4-methyl-6-octyn-1-enyl]-bicyclo[3.3.0]octane Synonym
- Endoprost Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 360.49 g/mol | CAS Common Chemistry |
| 360.4940000000001 g/mol | RDKit | |
| 360.494 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCC=C1CC2CC(O)C(C=CC(O)C(C)CC#CC)C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18+,19-,20+,21+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HIFJCPQKFCZDDL-ACWOEMLNSA-N | CAS Common Chemistry |
| Name | Iloprost | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 3.541300000000003 | RDKit |
| 3.5413 | RDKit | |
| Molar Refractivity | 102.27540000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6818 | RDKit |
| 0.68 | chempirical lib | |
| Exact Mass | 360.23005950399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 360.49 g/mol. Edit any field — others recompute live.
