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Epoprostenol Sodium
CAS: 61849-14-7 | C20H32NaO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
61849-14-7
Molecular Formula:
C20H32NaO5
Molecular Mass:
375.46 g/mol
Names and Synonyms:
Epoprostenol Sodium
Prosta-5,13-dien-1-oic acid, 6,9-epoxy-11,15-dihydroxy-, sodium salt (1:1), (5Z,9α,11α,13E,15S)-
Prosta-5,13-dien-1-oic acid, 6,9-epoxy-11,15-dihydroxy-, monosodium salt, (5Z,9α,11α,13E,15S)-
Prostacyclin sodium salt
PGI2 sodium salt
Sodium PGI2
PGI2 sodium
Prostacyclin sodium
Sodium prostacyclin
Flolan
Epoprostenol sodium
Veletri
Identifiers:
SMILES:
CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)O[C@H]2C[C@H]1O.[Na]
InChI:
InChI=1S/C20H32O5.Na/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22;/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24);/b11-10+,15-8-;/t14-,16+,17+,18+,19-;/m0./s1
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 | 375.46 g/mol | CAS Common Chemistry |
| 375.461 g/mol | RDKit | |
| 375.214743404 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)CCCC=C1OC2CC(O)C(C=CC(O)CCCCC)C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C20H32O5.Na/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22;/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24);/b11-10+,15-8-;/t14-,16+,17+,18+,19-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WHVPOEPABJZBBY-XQYLJSSYSA-N | CAS Common Chemistry |
| Name | Epoprostenol sodium | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 86.99000000000001 Ų | RDKit |
| LogP | 3.0277000000000016 | RDKit |
| Molar Refractivity | 101.70640000000006 | RDKit |
