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Sodium Dehydrocholate
CAS: 145-41-5 | C24H34NaO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
145-41-5
Molecular Formula:
C24H34NaO5
Molecular Mass:
425.52 g/mol
Names and Synonyms:
Sodium Dehydrocholate
Cholan-24-oic acid, 3,7,12-trioxo-, sodium salt, (5β)-
5β-Cholan-24-oic acid, 3,7,12-trioxo-, sodium salt
Dehydrocholic acid sodium salt
Biliton
Carachol
Decholin sodium
Decholin sodium salt
Dehydrocholate sodium
Dilabil sodium
Dycholium
Sodium dehydrocholate
Sodium 3,7,12-triketocholanate
Sodium 3,7,12-trioxo-5β-cholanate
Suprachol
Biliron
Identifiers:
SMILES:
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.[Na]
InChI:
InChI=1S/C24H34O5.Na/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29);/t13-,14+,16-,17+,18+,22+,23+,24-;/m1./s1
Key Properties
Melting Point
237.5-238.5 °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 | 425.52 g/mol | CAS Common Chemistry |
| 425.52100000000024 g/mol | RDKit | |
| 425.230393468 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)CCC(C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C21C | CAS Common Chemistry |
| InChI | InChI=1S/C24H34O5.Na/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29);/t13-,14+,16-,17+,18+,22+,23+,24-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SHQJNIUBZKDVAW-CAOXKPNISA-N | CAS Common Chemistry |
| Melting Point | 237.5-238.5 °C | CAS Common Chemistry |
| Name | Sodium dehydrocholate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 88.50999999999999 Ų | RDKit |
| LogP | 3.6925000000000026 | RDKit |
| Molar Refractivity | 112.7918000000001 | RDKit |
