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Molecule
Limaprost
CAS: 74397-12-9 · C22H36O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74397-12-9
- Molecular Formula
- C22H36O5
- Molecular Mass
- 380.53 g/mol
Identifiers
CAS Registry Number
74397-12-9
SMILES
CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O
InChI Key
OJZYRQPMEIEQFC-UAWLTFRCSA-N
InChI
InChI=1S/C22H36O5/c1-3-4-9-16(2)14-17(23)12-13-19-18(20(24)15-21(19)25)10-7-5-6-8-11-22(26)27/h8,11-13,16-19,21,23,25H,3-7,9-10,14-15H2,1-2H3,(H,26,27)/b11-8+,13-12+/t16-,17+,18+,19+,21+/m0/s1
Names and Synonyms
- Limaprost Synonym
- 2-Heptenoic acid, 7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S,5S)-3-hydroxy-5-methyl-1-nonen-1-yl]-5-oxocyclopentyl]-, (2E)- Synonym
- Prosta-2,13-dien-1-oic acid, 11,15-dihydroxy-17,20-dimethyl-9-oxo-, (2E,11α,13E,15S,17S)- Synonym
- 2-Heptenoic acid, 7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S,5S)-3-hydroxy-5-methyl-1-nonenyl]-5-oxocyclopentyl]-, (2E)- Synonym
- (2E)-7-[(1R,2R,3R)-3-Hydroxy-2-[(1E,3S,5S)-3-hydroxy-5-methyl-1-nonen-1-yl]-5-oxocyclopentyl]-2-heptenoic acid Synonym
- ONO 1206 Synonym
- OP 1206 Synonym
- 17S,20-Dimethyl-trans-Δ2-PGE1 Synonym
- Limaprost Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 380.53 g/mol | CAS Common Chemistry |
| 380.5250000000002 g/mol | RDKit | |
| 380.525 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CCCCCC1C(=O)CC(O)C1C=CC(O)CC(C)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H36O5/c1-3-4-9-16(2)14-17(23)12-13-19-18(20(24)15-21(19)25)10-7-5-6-8-11-22(26)27/h8,11-13,16-19,21,23,25H,3-7,9-10,14-15H2,1-2H3,(H,26,27)/b11-8+,13-12+/t16-,17+,18+,19+,21+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OJZYRQPMEIEQFC-UAWLTFRCSA-N | CAS Common Chemistry |
| Name | Limaprost | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 94.83 Ų | RDKit |
| LogP | 3.8872000000000027 | RDKit |
| 3.8872 | RDKit | |
| Molar Refractivity | 106.30740000000007 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 380.2562742519999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 380.53 g/mol. Edit any field — others recompute live.
