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Molecule
Sodium Glycochenodeoxycholate
CAS: 16564-43-5 · C26H43NNaO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16564-43-5
- Molecular Formula
- C26H43NNaO5
- Molecular Mass
- 472.62 g/mol
Identifiers
CAS Registry Number
16564-43-5
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.[Na]
InChI Key
JIHVOAVQLCYLKZ-YRJJIGPTSA-N
InChI
InChI=1S/C26H43NO5.Na/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
- Sodium Glycochenodeoxycholate Common Name
- Glycine, N-[(3α,5β,7α)-3,7-dihydroxy-24-oxocholan-24-yl]-, sodium salt (1:1) Synonym
- Glycine, N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-, monosodium salt Synonym
- Glycine, N-[(3α,5β,7α)-3,7-dihydroxy-24-oxocholan-24-yl]-, monosodium salt Synonym
- Glycochenodeoxycholic acid sodium salt Synonym
- Sodium glycochenodeoxycholate Synonym
- Sodium glycochenodesoxycholate Synonym
- Sodium chenodeoxycholylglycine Synonym
- NSC 681056 Synonym
- DSHS 00533 Synonym
- Sodium glycylchenodeoxycholate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 472.62 g/mol | CAS Common Chemistry |
| 472.62200000000036 g/mol | RDKit | |
| 472.622 g/mol | RDKit | |
| 473.63 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)CNC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C | CAS Common Chemistry |
| InChI | InChI=1S/C26H43NO5.Na/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=JIHVOAVQLCYLKZ-YRJJIGPTSA-N | CAS Common Chemistry |
| Melting Point | 160-170 °C | CAS Common Chemistry |
| Name | Sodium glycochenodeoxycholate | CAS Common Chemistry |
| Heavy Atom Count | 33 | 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 | 4.053600000000004 | RDKit |
| 4.0536 | RDKit | |
| Molar Refractivity | 129.33220000000009 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9231 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 472.303892756 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 = 472.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C26H43NNaO5.
