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Molecule
Sodium Cholate
CAS: 361-09-1 · C24H40NaO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 361-09-1
- Molecular Formula
- C24H40NaO5
- Molecular Mass
- 431.57 g/mol
Identifiers
CAS Registry Number
361-09-1
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.[Na]
InChI Key
RPJNFKZIEIBKET-TUJRSCDTSA-N
InChI
InChI=1S/C24H40O5.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;/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29);/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-;/m1./s1
Names and Synonyms
- Sodium Cholate Common Name
- Cholan-24-oic acid, 3,7,12-trihydroxy-, sodium salt (1:1), (3α,5β,7α,12α)- Synonym
- Cholic acid, monosodium salt Synonym
- Cholan-24-oic acid, 3,7,12-trihydroxy-, monosodium salt, (3α,5β,7α,12α)- Synonym
- Sodium cholate Synonym
- Sodium cholic acid Synonym
- Cholic acid sodium salt Synonym
- DS-Na Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 431.57 g/mol | CAS Common Chemistry |
| 431.5690000000002 g/mol | RDKit | |
| 431.569 g/mol | RDKit | |
| 432.577 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C | CAS Common Chemistry |
| InChI | InChI=1S/C24H40O5.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;/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29);/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RPJNFKZIEIBKET-TUJRSCDTSA-N | CAS Common Chemistry |
| Name | Sodium cholate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 97.99000000000001 Ų | RDKit |
| 97.99 Ų | RDKit | |
| LogP | 3.0679000000000016 | RDKit |
| 3.0679 | RDKit | |
| Molar Refractivity | 115.79120000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9583 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 431.27734366 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 431.57 g/mol. Edit any field — others recompute live.
