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Molecule
Prostaglandin E1
CAS: 745-65-3 · C20H34O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 745-65-3
- Molecular Formula
- C20H34O5
- Molecular Mass
- 354.49 g/mol
Identifiers
CAS Registry Number
745-65-3
SMILES
CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
InChI Key
GMVPRGQOIOIIMI-DWKJAMRDSA-N
InChI
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1
Names and Synonyms
- Prostaglandin E1 Common Name
- Prost-13-en-1-oic acid, 11,15-dihydroxy-9-oxo-, (11α,13E,15S)- Synonym
- Cyclopentaneheptanoic acid, 3-hydroxy-2-(3-hydroxy-1-octenyl)-5-oxo-, (-)- Synonym
- Cyclopentaneheptanoic acid, 3α-hydroxy-2-(3-hydroxy-1-octenyl)-5-oxo- Synonym
- (11α,13E,15S)-11,15-Dihydroxy-9-oxoprost-13-en-1-oic acid Synonym
- PGE1 Synonym
- Prostaglandin E1 Synonym
- 11α,15(S)-Dihydroxy-9-oxo-13-trans-prostenoic acid Synonym
- (-)-Prostaglandin E1 Synonym
- l-Prostaglandin E1 Synonym
- 11α,15α-Dihydroxy-9-oxo-13-trans-prostenoic acid Synonym
- Alprostadil Synonym
- U 10136 Synonym
- Prostandin Synonym
- l-PGE1 Synonym
- Prostandin 500 Synonym
- Caverject Synonym
- Alprox TD Synonym
- Palux Synonym
- ONO 1608 Synonym
- Lipoprost Synonym
- Topiglan Synonym
- SEPA-PGE1 Synonym
- SEPA-alprostadil Synonym
- SEPA-prostaglandin E1 Synonym
- Minprog Synonym
- Prostivas Synonym
- Prostin VR Pediatric Synonym
- Liple Synonym
- NSC 165559 Synonym
- Caveject Synonym
- Vasaprostan Synonym
- Liprostin Synonym
- Eglandin Synonym
- Lipo PGE1 Synonym
- Alprostan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 354.49 g/mol | CAS Common Chemistry |
| 354.48700000000014 g/mol | RDKit | |
| 354.487 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCCC1C(=O)CC(O)C1C=CC(O)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GMVPRGQOIOIIMI-DWKJAMRDSA-N | CAS Common Chemistry |
| Melting Point | 115-116 °C | CAS Common Chemistry |
| Name | Prostaglandin E1 | CAS Common Chemistry |
| Heavy Atom Count | 25 | 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 | 3.475100000000002 | RDKit |
| 3.4751 | RDKit | |
| Molar Refractivity | 97.23740000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 354.2406241879999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 354.49 g/mol. Edit any field — others recompute live.
