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Molecule
Cloprostenol
CAS: 40665-92-7 · C22H29ClO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 40665-92-7
- Molecular Formula
- C22H29ClO6
- Molecular Mass
- 424.92 g/mol
Identifiers
CAS Registry Number
40665-92-7
SMILES
O=C(O)CCC/C=CC[C@H]1[C@H](/C=C/[C@H](O)COc2cccc(Cl)c2)[C@@H](O)C[C@H]1O
InChI Key
VJGGHXVGBSZVMZ-UXOZKJFPNA-N
InChI
InChI=1/C22H29ClO6/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28)/b3-1-,11-10+/t16-,18-,19-,20+,21-/s2
Names and Synonyms
- Cloprostenol Common Name
- 5-Heptenoic acid, 7-[(1R,2R,3R,5S)-2-[(1E,3R)-4-(3-chlorophenoxy)-3-hydroxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl]-, (5Z)-rel- Synonym
- 5-Heptenoic acid, 7-[2-[4-(3-chlorophenoxy)-3-hydroxy-1-butenyl]-3,5-dihydroxycyclopentyl]-, [1α(Z),2β(1E,3R*),3α,5α]-(±)- Synonym
- 5-Heptenoic acid, 7-[(1R,2R,3R,5S)-2-[(1E,3R)-4-(3-chlorophenoxy)-3-hydroxy-1-butenyl]-3,5-dihydroxycyclopentyl]-, (5Z)-rel- Synonym
- rel-(5Z)-7-[(1R,2R,3R,5S)-2-[(1E,3R)-4-(3-Chlorophenoxy)-3-hydroxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl]-5-heptenoic acid Synonym
- 5-Heptenoic acid, 7-[2-[4-(3-chlorophenoxy)-3-hydroxy-1-butenyl]-3,5-dihydroxycyclopentyl]-, [1α(Z),2β(1E,3R*),3α,5α]- Synonym
- Cloprostenol Synonym
- Oestrophan Synonym
- Estrophane Synonym
- Estrofan Synonym
- Oestrophane Synonym
- Estrophan Synonym
- Racemic cloprostenol Synonym
- (±)-Cloprostenol Synonym
- DL-Cloprostenol Synonym
- Clostenol Synonym
- Cyclix Synonym
- Juramate Synonym
- Estroplan Synonym
- Estromil Synonym
- Ovuprost Synonym
- Estrofantin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 424.92 g/mol | CAS Common Chemistry |
| 424.92100000000016 g/mol | RDKit | |
| 424.921 g/mol | RDKit | |
| 424.918 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CCCC=CCC1C(O)CC(O)C1C=CC(O)COC=2C=CC=C(Cl)C2 | CAS Common Chemistry |
| InChI | InChI=1/C22H29ClO6/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28)/b3-1-,11-10+/t16-,18-,19-,20+,21-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=VJGGHXVGBSZVMZ-UXOZKJFPNA-N | CAS Common Chemistry |
| Name | Cloprostenol | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 107.22000000000001 Ų | RDKit |
| 107.22 Ų | RDKit | |
| LogP | 3.1950000000000025 | RDKit |
| 3.195 | RDKit | |
| Molar Refractivity | 110.94820000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 424.165266328 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 = 424.92 g/mol. Edit any field — others recompute live.
