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Chenodeoxycholic Acid
CAS: 474-25-9 | C24H40O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
474-25-9
Molecular Formula:
C24H40O4
Molecular Mass:
392.58 g/mol
Names and Synonyms:
Chenodeoxycholic Acid
Cholan-24-oic acid, 3,7-dihydroxy-, (3α,5β,7α)-
5β-Cholan-24-oic acid, 3α,7α-dihydroxy-
5β-Cholanic acid, 3α,7α-dihydroxy-
(3α,5β,7α)-3,7-Dihydroxycholan-24-oic acid
Anthropodeoxycholic acid
Anthropodesoxycholic acid
Chenodeoxycholic acid
Chenodesoxycholic acid
3α,7α-Dihydroxycholanic acid
Gallodesoxycholic acid
17β-(1-Methyl-3-carboxypropyl)etiocholane-3α,7α-diol
3α,7α-Dihydroxy-5β-cholanic acid
3α,7α-Dihydroxy-5β-cholanoic acid
Anthropododesoxycholic acid
CDC
3α,7α-Dihydroxy-5β-cholan-24-oic acid
Chenic acid
Chendol
Chenodiol
7α-Hydroxylithocholic acid
Chenofalk
Chenix
Chenocol
Chenodex
Hekbilin
Ulmenide
Cholanorm
Fluibil
Chenocedon
Kebilis
Chenossil
(+)-Chenodeoxycholic acid
Identifiers:
SMILES:
C[C@H](CCC(=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/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
Key Properties
Melting Point
119 °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 | 392.58 g/mol | CAS Common Chemistry |
| 392.5800000000002 g/mol | RDKit | |
| 392.29265976 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chenodeoxycholic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C | CAS Common Chemistry |
| InChI | InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RUDATBOHQWOJDD-BSWAIDMHSA-N | CAS Common Chemistry |
| Melting Point | 119 °C | CAS Common Chemistry |
| Name | Chenodeoxycholic acid | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 4.477900000000004 | RDKit |
| Molar Refractivity | 108.64740000000008 | RDKit |
