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Glycochenodeoxycholic Acid
CAS: 640-79-9 | C26H43NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
640-79-9
Molecular Formula:
C26H43NO5
Molecular Mass:
449.63 g/mol
Names and Synonyms:
Glycochenodeoxycholic Acid
Glycine, N-[(3α,5β,7α)-3,7-dihydroxy-24-oxocholan-24-yl]-
Glycochenodeoxycholic acid
Glycine, N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-
5β-Cholan-24-amide, N-(carboxymethyl)-3α,7α-dihydroxy-
Cholane, glycine deriv.
N-[(3α,5β,7α)-3,7-Dihydroxy-24-oxocholan-24-yl]glycine
Chenodeoxycholic acid glycine conjugate
Glycine chenodeoxycholate
12-Deoxycholylglycine
Glycochenodeoxycholate
12-Desoxycholylglycine
3α,7α-Dihydroxy-N-(carboxymethyl)-5β-cholan-24-amide
Chenodeoxycholylglycine
Glycylchenodeoxycholic acid
Chenodeoxyglycocholic acid
Identifiers:
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:
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
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 | 449.63 g/mol | CAS Common Chemistry |
| 449.63200000000035 g/mol | RDKit | |
| 449.31412347599996 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Glycochenodeoxycholic_acid | CAS Common Chemistry |
| 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-GYPHWSFCSA-N | CAS Common Chemistry |
| Name | Glycochenodeoxycholic 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 |
| LogP | 4.434400000000005 | RDKit |
| Molar Refractivity | 123.5782000000001 | RDKit |
