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Molecule
Ursodoxicoltaurine
CAS: 14605-22-2 · C26H45NO6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14605-22-2
- Molecular Formula
- C26H45NO6S
- Molecular Mass
- 499.71 g/mol
Identifiers
CAS Registry Number
14605-22-2
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]3CC[C@]12C
InChI Key
BHTRKEVKTKCXOH-LBSADWJPSA-N
InChI
InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
Names and Synonyms
- Ursodoxicoltaurine Common Name
- Ethanesulfonic acid, 2-[[(3α,5β,7β)-3,7-dihydroxy-24-oxocholan-24-yl]amino]- Synonym
- Taurine, N-(3α,7β-dihydroxy-5β-cholan-24-oyl)- Synonym
- Tauroursodeoxycholic acid Synonym
- Cholane, ethanesulfonic acid deriv. Synonym
- 2-[[(3α,5β,7β)-3,7-Dihydroxy-24-oxocholan-24-yl]amino]ethanesulfonic acid Synonym
- 3α,7β-Dihydroxy-5β-cholanoyltaurine Synonym
- Ursodeoxycholyltaurine Synonym
- UR 906 Synonym
- Taurolite Synonym
- Taurursodiol Synonym
- 2-(3α,7β-dihydroxy-5β-cholan-24-amido)ethanesulfonic acid Synonym
- Ursodoxicoltaurine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 499.71 g/mol | CAS Common Chemistry |
| 499.71400000000034 g/mol | RDKit | |
| 499.714 g/mol | RDKit | |
| 499.707 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ursodoxicoltaurine | CAS Common Chemistry |
| Canonical SMILES | O=C(NCCS(=O)(=O)O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C | CAS Common Chemistry |
| InChI | InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BHTRKEVKTKCXOH-LBSADWJPSA-N | CAS Common Chemistry |
| Name | Tauroursodeoxycholic acid | CAS Common Chemistry |
| Heavy Atom Count | 34 | 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 |
| 127.42 Ų | RDKit | |
| LogP | 4.237600000000003 | RDKit |
| 4.2376 | RDKit | |
| Molar Refractivity | 132.35800000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9615 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 499.29675915999997 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
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0 ppm
| 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 = 499.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C26H45NO6S.
