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Sodium Glycodeoxycholate
CAS: 16409-34-0 | C26H43NNaO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16409-34-0
Molecular Formula:
C26H43NNaO5
Molecular Mass:
472.62 g/mol
Names and Synonyms:
Sodium Glycodeoxycholate
Glycine, N-[(3α,5β,12α)-3,12-dihydroxy-24-oxocholan-24-yl]-, sodium salt (1:1)
Glycine, N-(3α,12α-dihydroxy-5β-cholan-24-oyl)-, monosodium salt
Glycodeoxycholic acid, sodium salt
Glycine, N-[(3α,5β,12α)-3,12-dihydroxy-24-oxocholan-24-yl]-, monosodium salt
Cholane, glycine deriv.
Sodium glycodeoxycholate
Sodium glycyldeoxycholate
Sodium deoxyglycolate
Identifiers:
SMILES:
C[C@H](CCC(O)=NCC(=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/C26H43NO5.Na/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3;/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32);/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-;/m1./s1
Key Properties
Melting Point
245-250 °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 | 472.62 g/mol | CAS Common Chemistry |
| 472.62200000000024 g/mol | RDKit | |
| 472.303892756 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)CNC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C | CAS Common Chemistry |
| InChI | InChI=1S/C26H43NO5.Na/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3;/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32);/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IIYSTUUVIASHBG-YEUHZSMFSA-N | CAS Common Chemistry |
| Melting Point | 245-250 °C | CAS Common Chemistry |
| Name | Sodium glycodeoxycholate | 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 |
| LogP | 4.053600000000004 | RDKit |
| Molar Refractivity | 129.33220000000009 | RDKit |
