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Molecule
Prostaglandin E2
CAS: 363-24-6 · C20H32O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 363-24-6
- Molecular Formula
- C20H32O5
- Molecular Mass
- 352.47 g/mol
Identifiers
CAS Registry Number
363-24-6
SMILES
CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=CCCCC(=O)O
InChI Key
XEYBRNLFEZDVAW-ARSRFYASSA-N
InChI
InChI=1S/C20H32O5/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/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1
Names and Synonyms
- Prostaglandin E2 Common Name
- Prosta-5,13-dien-1-oic acid, 11,15-dihydroxy-9-oxo-, (5Z,11α,13E,15S)- Synonym
- NSC 196514 Synonym
- NSC 165560 Synonym
- 5-Heptenoic acid, 7-[3-hydroxy-2-(3-hydroxy-1-octenyl)-5-oxocyclopentyl]- Synonym
- 5-Heptenoic acid, 7-[3α-hydroxy-2-(3-hydroxy-1-octenyl)-5-oxocyclopentyl]- Synonym
- (5Z,11α,13E,15S)-11,15-Dihydroxy-9-oxoprosta-5,13-dien-1-oic acid Synonym
- PGE2 Synonym
- Prostaglandin E2 Synonym
- U 12062 Synonym
- 11α,15α-Dihydroxy-9-oxo-5-cis,13-trans-prostadienoic acid Synonym
- (15S)-Prostaglandin E2 Synonym
- (-)-Prostaglandin E2 Synonym
- 11α,15α-Dihydroxy-9-ketoprosta-5,13-dienoic acid Synonym
- Dinoprostone Synonym
- Prostin E2 Synonym
- Prepidil Synonym
- l-Prostaglandin E2 Synonym
- l-PGE2 Synonym
- Minprostin E2 Synonym
- Prostenon Synonym
- Prostenone Synonym
- Cervidil Synonym
- Prostin Synonym
- Prostin (prostaglandin) Synonym
- Glandin Synonym
- Prostarmon E Synonym
- Cerviprost Synonym
- Propess Synonym
- Minprositin E2 Synonym
- Enzaprost E Synonym
- Primiprost Synonym
- Cerviprime Synonym
- 11,15-Dihydroxy-9-oxoprosta-5,13-dien-1-oic acid (5Z,11α,13E,15S) Synonym
- 5: PN: US20150065431 SEQID: 5 claimed sequence Synonym
- 7-[3-hydroxy-2-(3-hydroxy-1-octenyl)-5-oxo-cyclopentyl]-5-heptenoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 352.47 g/mol | CAS Common Chemistry |
| 352.4710000000001 g/mol | RDKit | |
| 352.471 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCC=CCC1C(=O)CC(O)C1C=CC(O)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H32O5/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/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XEYBRNLFEZDVAW-ARSRFYASSA-N | CAS Common Chemistry |
| Melting Point | 67 °C | CAS Common Chemistry |
| Name | Prostaglandin E2 | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 94.83 Ų | RDKit |
| LogP | 3.251100000000002 | RDKit |
| 3.2511 | RDKit | |
| Molar Refractivity | 97.14340000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 352.2249741239999 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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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
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 = 352.47 g/mol. Edit any field — others recompute live.
