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Prostaglandin E1
CAS: 745-65-3 | C20H34O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
745-65-3
Molecular Formula:
C20H34O5
Molecular Mass:
354.49 g/mol
Names and Synonyms:
Prostaglandin E1
Prost-13-en-1-oic acid, 11,15-dihydroxy-9-oxo-, (11α,13E,15S)-
Cyclopentaneheptanoic acid, 3-hydroxy-2-(3-hydroxy-1-octenyl)-5-oxo-, (-)-
Cyclopentaneheptanoic acid, 3α-hydroxy-2-(3-hydroxy-1-octenyl)-5-oxo-
(11α,13E,15S)-11,15-Dihydroxy-9-oxoprost-13-en-1-oic acid
PGE1
Prostaglandin E1
11α,15(S)-Dihydroxy-9-oxo-13-trans-prostenoic acid
(-)-Prostaglandin E1
l-Prostaglandin E1
11α,15α-Dihydroxy-9-oxo-13-trans-prostenoic acid
Alprostadil
U 10136
Prostandin
l-PGE1
Prostandin 500
Caverject
Alprox TD
Palux
ONO 1608
Lipoprost
Topiglan
SEPA-PGE1
SEPA-alprostadil
SEPA-prostaglandin E1
Minprog
Prostivas
Prostin VR Pediatric
Liple
NSC 165559
Caveject
Vasaprostan
Liprostin
Eglandin
Lipo PGE1
Alprostan
Identifiers:
SMILES:
CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
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
Key Properties
Melting Point
115-116 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 354.49 g/mol | CAS Common Chemistry |
| 354.48700000000014 g/mol | RDKit | |
| 354.2406241879999 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 |
| Molar Refractivity | 97.23740000000005 | RDKit |
