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Beraprost
CAS: 88430-50-6 | C24H30O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88430-50-6
Molecular Formula:
C24H30O5
Molecular Mass:
398.50 g/mol
Names and Synonyms:
Beraprost
Beraprost
MDL 201229
ML 1229
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)-
1H-Cyclopenta[b]benzofuran-5-butanoic acid, 2,3,3a,8b-tetrahydro-2-hydroxy-1-(3-hydroxy-4-methyl-1-octen-6-ynyl)-
2,3,3a,8b-Tetrahydro-2-hydroxy-1-(3-hydroxy-4-methyl-1-octen-6-yn-1-yl)-1H-cyclopenta[b]benzofuran-5-butanoic acid
Identifiers:
SMILES:
CC#CCC(C)C(O)C=CC1C(O)CC2Oc3c(CCCC(=O)O)cccc3C21
InChI:
InChI=1S/C24H30O5/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 | 398.50 g/mol | CAS Common Chemistry |
| 398.4990000000002 g/mol | RDKit | |
| 398.2093240599999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCC1=CC=CC2=C1OC3CC(O)C(C=CC(O)C(C)CC#CC)C23 | CAS Common Chemistry |
| InChI | InChI=1S/C24H30O5/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=CTPOHARTNNSRSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Beraprost | CAS Common Chemistry |
| Heavy Atom Count | 29 | 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 | 3.2859000000000016 | RDKit |
| Molar Refractivity | 110.66440000000003 | RDKit |
