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Molecule
Bimatoprost
CAS: 155206-00-1 · C25H37NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 155206-00-1
- Molecular Formula
- C25H37NO4
- Molecular Mass
- 415.57 g/mol
Identifiers
CAS Registry Number
155206-00-1
SMILES
CCN=C(O)CCC/C=CC[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
InChI Key
AQOKCDNYWBIDND-FTOWTWDKSA-N
InChI
InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t20-,21+,22+,23-,24+/m0/s1
Names and Synonyms
- Bimatoprost Synonym
- 5-Heptenamide, 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-5-phenyl-1-penten-1-yl]cyclopentyl]-N-ethyl-, (5Z)- Synonym
- 5-Heptenamide, 7-[3,5-dihydroxy-2-(3-hydroxy-5-phenyl-1-pentenyl)cyclopentyl]-N-ethyl-, [1R-[1α(Z),2β(1E,3S*),3α,5α]]- Synonym
- 5-Heptenamide, 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-5-phenyl-1-pentenyl]cyclopentyl]-N-ethyl-, (5Z)- Synonym
- (5Z)-7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(1E,3S)-3-hydroxy-5-phenyl-1-penten-1-yl]cyclopentyl]-N-ethyl-5-heptenamide Synonym
- Bimatoprost Synonym
- AGN 192024 Synonym
- Lumigan Synonym
- Prostamide Synonym
- Latisse Synonym
- 17-Phenyltrinor-PGF2α ethylamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Bimatoprost | CAS Common Chemistry |
| InChI Key | InChIKey=AQOKCDNYWBIDND-FTOWTWDKSA-N | CAS Common Chemistry |
| Molecular Mass | 415.57 g/mol | CAS Common Chemistry |
| 415.5740000000001 g/mol | RDKit | |
| 415.574 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC)CCCC=CCC1C(O)CC(O)C1C=CC(O)CCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t20-,21+,22+,23-,24+/m0/s1 | CAS Common Chemistry |
| Melting Point | 67-68 °C | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 93.28000000000002 Ų | RDKit |
| 93.28 Ų | RDKit | |
| LogP | 3.9872000000000036 | RDKit |
| 3.9872 | RDKit | |
| Molar Refractivity | 121.73320000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.56 | RDKit |
| Exact Mass | 415.272258664 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 = 415.57 g/mol. Edit any field — others recompute live.
