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Molecule
3α,7β-Dihydroxy-5β-cholanoylglycine
CAS: 64480-66-6 · C26H43NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64480-66-6
- Molecular Formula
- C26H43NO5
- Molecular Mass
- 449.63 g/mol
Identifiers
CAS Registry Number
64480-66-6
SMILES
C[C@H](CCC(O)=NCC(=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
GHCZAUBVMUEKKP-XROMFQGDSA-N
InChI
InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
Names and Synonyms
- 3α,7β-Dihydroxy-5β-cholanoylglycine Synonym
- Glycoursodeoxycholic Acid Synonym
- Glycine, N-[(3α,5β,7β)-3,7-dihydroxy-24-oxocholan-24-yl]- Synonym
- Glycoursodeoxycholic acid Synonym
- N-[(3α,5β,7β)-3,7-Dihydroxy-24-oxocholan-24-yl]glycine Synonym
- N-(3α,7β-Dihydroxy-5β-cholan-24-oyl)glycine Synonym
- Ursodeoxycholylglycine Synonym
- Glycylursodeoxycholic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 449.63 g/mol | CAS Common Chemistry |
| 449.63200000000035 g/mol | RDKit | |
| 449.632 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CNC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C | CAS Common Chemistry |
| InChI | InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GHCZAUBVMUEKKP-XROMFQGDSA-N | CAS Common Chemistry |
| Melting Point | 228 °C | CAS Common Chemistry |
| Name | Glycoursodeoxycholic acid | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 110.35000000000001 Ų | RDKit |
| 110.35 Ų | RDKit | |
| LogP | 4.434400000000005 | RDKit |
| 4.4344 | RDKit | |
| Molar Refractivity | 123.5782000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9231 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 449.31412347599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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 = 449.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C26H43NO5.
