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Sodium Deoxycholate
CAS: 302-95-4 | C24H40NaO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
302-95-4
Molecular Formula:
C24H40NaO4
Molecular Mass:
415.57 g/mol
Names and Synonyms:
Sodium Deoxycholate
Cholan-24-oic acid, 3,12-dihydroxy-, sodium salt (1:1), (3α,5β,12α)-
5β-Cholan-24-oic acid, 3α,12α-dihydroxy-, monosodium salt
Cholan-24-oic acid, 3,12-dihydroxy-, monosodium salt, (3α,5β,12α)-
Sodium deoxycholate
Sodium desoxycholate
Sodium 3α,12α-dihydroxy-5β-cholanate
Deoxycholic acid sodium salt
Deoxycholic acid monosodium salt
Desoxycholate sodium
Sodium 7-deoxycholate
Desoxycholic acid sodium salt
NSC 681065
Identifiers:
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:
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
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 | 415.57 g/mol | CAS Common Chemistry |
| 415.57000000000016 g/mol | RDKit | |
| 415.28242903999995 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 114.40140000000008 | RDKit |
