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Molecule
Sodium Deoxycholate
CAS: 302-95-4 · C24H40NaO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 302-95-4
- Molecular Formula
- C24H40NaO4
- Molecular Mass
- 415.57 g/mol
Identifiers
CAS Registry Number
302-95-4
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.[Na]
InChI Key
YPDYHIHOBIXUTB-SMOYURAASA-N
InChI
InChI=1S/C24H40O4.Na/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;/m1./s1
Names and Synonyms
- Sodium Deoxycholate Synonym
- Cholan-24-oic acid, 3,12-dihydroxy-, sodium salt (1:1), (3α,5β,12α)- Synonym
- 5β-Cholan-24-oic acid, 3α,12α-dihydroxy-, monosodium salt Synonym
- Cholan-24-oic acid, 3,12-dihydroxy-, monosodium salt, (3α,5β,12α)- Synonym
- Sodium deoxycholate Synonym
- Sodium desoxycholate Synonym
- Sodium 3α,12α-dihydroxy-5β-cholanate Synonym
- Deoxycholic acid sodium salt Synonym
- Deoxycholic acid monosodium salt Synonym
- Desoxycholate sodium Synonym
- Sodium 7-deoxycholate Synonym
- Desoxycholic acid sodium salt Synonym
- NSC 681065 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 415.57 g/mol | CAS Common Chemistry |
| 415.57000000000016 g/mol | RDKit | |
| 416.578 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C | CAS Common Chemistry |
| InChI | InChI=1S/C24H40O4.Na/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YPDYHIHOBIXUTB-SMOYURAASA-N | CAS Common Chemistry |
| Name | Sodium deoxycholate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 4.097100000000004 | RDKit |
| 4.0971 | RDKit | |
| Molar Refractivity | 114.40140000000008 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9583 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 415.28242903999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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.
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MW = 415.57 g/mol. Edit any field — others recompute live.
