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Molecule
Sodium Taurocholate
CAS: 145-42-6 · C26H45NNaO7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 145-42-6
- Molecular Formula
- C26H45NNaO7S
- Molecular Mass
- 538.70 g/mol
Identifiers
CAS Registry Number
145-42-6
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 Key
LHLYEKPSOJJBMK-IZYKLYLVSA-N
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
Names and Synonyms
- Sodium Taurocholate Common Name
- Ethanesulfonic acid, 2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-, sodium salt (1:1) Synonym
- Taurine, N-choloyl-, monosodium salt Synonym
- Ethanesulfonic acid, 2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-, monosodium salt Synonym
- Taurocholic acid monosodium salt Synonym
- Sodium taurocholate Synonym
- Taurocholic acid sodium salt Synonym
- Taurocholate sodium Synonym
- Monosodium taurocholate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 538.70 g/mol | CAS Common Chemistry |
| 538.7030000000003 g/mol | RDKit | |
| 538.703 g/mol | RDKit | |
| 539.704 g/mol | chempirical lib | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.177 g/cm3 @ 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 |
| 2.8276 | RDKit | |
| Molar Refractivity | 139.50179999999997 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9615 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 538.2814430599999 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 |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 538.70 g/mol; density = 1.180 g/mL. Edit any field — others recompute live.
