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Sodium Taurodeoxycholate
CAS: 1180-95-6 | C26H45NNaO6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1180-95-6
Molecular Formula:
C26H45NNaO6S
Molecular Mass:
522.70 g/mol
Names and Synonyms:
Sodium Taurodeoxycholate
Ethanesulfonic acid, 2-[[(3α,5β,12α)-3,12-dihydroxy-24-oxocholan-24-yl]amino]-, monosodium salt
Taurine, N-(3α,12α-dihydroxy-5β-cholan-24-oyl)-, monosodium salt
Taurodeoxycholic acid sodium salt
Cholane, ethanesulfonic acid deriv.
Sodium taurodeoxycholate
Taurodeoxycholate sodium
Sodium 3α,12α-dihydroxy-5β-cholanoyltaurate
STDC
Sodium taurodesoxycholate
Sodium deoxytaurocholate
Identifiers:
SMILES:
C[C@H](CCC(O)=NCCS(=O)(=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/C26H45NO6S.Na/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3;/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-;/m1./s1
Key Properties
Melting Point
171-175 °C
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 | 522.70 g/mol | CAS Common Chemistry |
| 522.7040000000003 g/mol | RDKit | |
| 522.28652844 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(NCCS(=O)(=O)O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C | CAS Common Chemistry |
| InChI | InChI=1S/C26H45NO6S.Na/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3;/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DIBGIDJLTRRMCC-FVCKGWAHSA-N | CAS Common Chemistry |
| Melting Point | 171-175 °C | CAS Common Chemistry |
| Name | Sodium taurodeoxycholate | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 127.42000000000002 Ų | RDKit |
| LogP | 3.8568000000000033 | RDKit |
| Molar Refractivity | 138.11200000000002 | RDKit |
