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Beraprost Sodium
CAS: 88475-69-8 | C24H30NaO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88475-69-8
Molecular Formula:
C24H30NaO5
Molecular Mass:
421.49 g/mol
Names and Synonyms:
Beraprost Sodium
1H-Cyclopenta[b]benzofuran-5-butanoic acid, 2,3,3a,8b-tetrahydro-2-hydroxy-1-(3-hydroxy-4-methyl-1-octen-6-yn-1-yl)-, sodium salt (1:1)
1H-Cyclopenta[b]benzofuran-5-butanoic acid, 2,3,3a,8b-tetrahydro-2-hydroxy-1-(3-hydroxy-4-methyl-1-octen-6-ynyl)-, monosodium salt
TRK 100
Beraprost sodium
Beraprost sodium salt
ML 1129
Procylin
MDL 201129
Dorner
Careload
Berasus
Identifiers:
SMILES:
CC#CCC(C)C(O)C=CC1C(O)CC2Oc3c(CCCC(=O)O)cccc3C21.[Na]
InChI:
InChI=1S/C24H30O5.Na/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28;/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28);
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 | 421.49 g/mol | CAS Common Chemistry |
| 421.4890000000002 g/mol | RDKit | |
| 421.19909333999993 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)CCCC1=CC=CC2=C1OC3CC(O)C(C=CC(O)C(C)CC#CC)C23 | CAS Common Chemistry |
| InChI | InChI=1S/C24H30O5.Na/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28;/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28); | CAS Common Chemistry |
| InChI Key | InChIKey=LJCCZMFYFWMMDN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Beraprost sodium | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.99 Ų | RDKit |
| LogP | 2.905100000000001 | RDKit |
| Molar Refractivity | 116.41840000000003 | RDKit |
