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Molecule
Sodium Glycocholate
CAS: 863-57-0 · C26H43NNaO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 863-57-0
- Molecular Formula
- C26H43NNaO6
- Molecular Mass
- 488.62 g/mol
Identifiers
CAS Registry Number
863-57-0
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]3C[C@H](O)[C@]12C.[Na]
InChI Key
JYJMYNJSOKXCRT-ZUHYDKSRSA-N
InChI
InChI=1S/C26H43NO6.Na/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29;/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33);/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-;/m1./s1
Names and Synonyms
- Sodium Glycocholate Common Name
- Glycine, N-[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]-, sodium salt (1:1) Synonym
- Glycine, N-choloyl-, monosodium salt Synonym
- Glycine, N-[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]-, monosodium salt Synonym
- Cholane, glycine deriv. Synonym
- Sodium glycocholate Synonym
- Glycocholic acid sodium salt Synonym
- Monosodium glycocholate Synonym
- Sodium cholylglycinate Synonym
- NSC 35609 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 488.62 g/mol | CAS Common Chemistry |
| 488.6210000000003 g/mol | RDKit | |
| 488.621 g/mol | RDKit | |
| 489.629 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)CNC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C | CAS Common Chemistry |
| InChI | InChI=1S/C26H43NO6.Na/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29;/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33);/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JYJMYNJSOKXCRT-ZUHYDKSRSA-N | CAS Common Chemistry |
| Melting Point | 230-240 °C | CAS Common Chemistry |
| Name | Sodium glycocholate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 130.58 Ų | RDKit |
| LogP | 3.024400000000001 | RDKit |
| 3.0244 | RDKit | |
| Molar Refractivity | 130.72200000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9231 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 488.29880737599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 488.62 g/mol. Edit any field — others recompute live.
