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Sodium Taurocholate
CAS: 145-42-6 | C26H45NNaO7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
145-42-6
Molecular Formula:
C26H45NNaO7S
Molecular Mass:
538.70 g/mol
Names and Synonyms:
Sodium Taurocholate
Ethanesulfonic acid, 2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-, sodium salt (1:1)
Taurine, N-choloyl-, monosodium salt
Ethanesulfonic acid, 2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-, monosodium salt
Taurocholic acid monosodium salt
Sodium taurocholate
Taurocholic acid sodium salt
Taurocholate sodium
Monosodium taurocholate
Identifiers:
SMILES:
C[C@H](CCC(O)=NCCS(=O)(=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:
InChI=1S/C26H45NO7S.Na/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29;/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;/m1./s1
Key Properties
Melting Point
225-235 °C
CAS Common Chemistry
Density
1.18 g/cm³
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 | 538.70 g/mol | CAS Common Chemistry |
| 538.7030000000003 g/mol | RDKit | |
| 538.2814430599999 g/mol | RDKit | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.177 g/cm3 @ Temp: 22.5 °C | CAS Common Chemistry | |
| Canonical SMILES | [Na].O=C(NCCS(=O)(=O)O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C | CAS Common Chemistry |
| InChI | InChI=1S/C26H45NO7S.Na/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29;/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LHLYEKPSOJJBMK-IZYKLYLVSA-N | CAS Common Chemistry |
| Melting Point | 225-235 °C | CAS Common Chemistry |
| Name | Sodium taurocholate | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 147.65 Ų | RDKit |
| LogP | 2.8276000000000003 | RDKit |
| Molar Refractivity | 139.50179999999997 | RDKit |
