Back to Search
Molecule
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
Identifiers
CAS Registry Number
145-41-5
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 Key
SHQJNIUBZKDVAW-CAOXKPNISA-N
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
Names and Synonyms
- Sodium Dehydrocholate Common Name
- Cholan-24-oic acid, 3,7,12-trioxo-, sodium salt, (5β)- Synonym
- 5β-Cholan-24-oic acid, 3,7,12-trioxo-, sodium salt Synonym
- Dehydrocholic acid sodium salt Synonym
- Biliton Synonym
- Carachol Synonym
- Decholin sodium Synonym
- Decholin sodium salt Synonym
- Dehydrocholate sodium Synonym
- Dilabil sodium Synonym
- Dycholium Synonym
- Sodium dehydrocholate Synonym
- Sodium 3,7,12-triketocholanate Synonym
- Sodium 3,7,12-trioxo-5β-cholanate Synonym
- Suprachol Synonym
- Biliron Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 425.52 g/mol | CAS Common Chemistry |
| 425.52100000000024 g/mol | RDKit | |
| 425.521 g/mol | RDKit | |
| 426.529 g/mol | chempirical lib | |
| 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 |
| 88.51 Ų | RDKit | |
| LogP | 3.6925000000000026 | RDKit |
| 3.6925 | RDKit | |
| Molar Refractivity | 112.7918000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 425.230393468 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 425.52 g/mol. Edit any field — others recompute live.
