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Molecule
5-Heptenoic Acid, 7-[(1R,2R,3R,5S)-2-[(1E,3R)-4-(3-Chlorophenoxy)-3-Hydroxy-1-Buten-1-Yl]-3,5-Dihydroxycyclopentyl]-, Sodium Salt (1:1), (5Z)-Rel-
CAS: 55028-72-3 · C22H29ClNaO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 55028-72-3
- Molecular Formula
- C22H29ClNaO6
- Molecular Mass
- 447.91 g/mol
Identifiers
CAS Registry Number
55028-72-3
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.[Na]
InChI Key
QXXAYZMVSNAWKP-HIFRLICANA-N
InChI
InChI=1/C22H29ClO6.Na/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
- 5-Heptenoic Acid, 7-[(1R,2R,3R,5S)-2-[(1E,3R)-4-(3-Chlorophenoxy)-3-Hydroxy-1-Buten-1-Yl]-3,5-Dihydroxycyclopentyl]-, Sodium Salt (1:1), (5Z)-Rel- Systematic Name
- 5-Heptenoic acid, 7-[(1R,2R,3R,5S)-2-[(1E,3R)-4-(3-chlorophenoxy)-3-hydroxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl]-, sodium salt (1:1), (5Z)-rel- Synonym
- 5-Heptenoic acid, 7-[2-[4-(3-chlorophenoxy)-3-hydroxy-1-butenyl]-3,5-dihydroxycyclopentyl]-, monosodium salt, [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]-, monosodium salt, (5Z)-rel- Synonym
- Cloprostenol sodium salt Synonym
- Estrumate Synonym
- ICI 80996 Synonym
- 5-Heptenoic acid, 7-[2-[4-(3-chlorophenoxy)-3-hydroxy-1-butenyl]-3,5-dihydroxycyclopentyl]-, monosodium salt, [1α(Z),2β(1E,3R*),3α,5α]- Synonym
- Estrumat Synonym
- Planate Synonym
- Ciosin Synonym
- Vetmate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 447.91 g/mol | CAS Common Chemistry |
| 447.9110000000002 g/mol | RDKit | |
| 447.911 g/mol | RDKit | |
| 448.916 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)CCCC=CCC1C(O)CC(O)C1C=CC(O)COC=2C=CC=C(Cl)C2 | CAS Common Chemistry |
| InChI | InChI=1/C22H29ClO6.Na/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=QXXAYZMVSNAWKP-HIFRLICANA-N | CAS Common Chemistry |
| Name | 5-Heptenoic acid, 7-[(1R,2R,3R,5S)-2-[(1E,3R)-4-(3-chlorophenoxy)-3-hydroxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl]-, sodium salt (1:1), (5Z)-rel- | CAS Common Chemistry |
| Heavy Atom Count | 30 | 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 | 2.814200000000002 | RDKit |
| 2.8142 | RDKit | |
| Molar Refractivity | 116.70220000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 447.155035608 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 447.91 g/mol. Edit any field — others recompute live.
