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Ursodeoxycholic Acid
CAS: 128-13-2 | C24H40O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
128-13-2
Molecular Formula:
C24H40O4
Molecular Weight:
392.5800000000002 g/mol
Names and Synonyms:
Ursodeoxycholic Acid
Synonym
Cholan-24-oic acid, 3,7-dihydroxy-, (3α,5β,7β)-
Synonym
5β-Cholan-24-oic acid, 3α,7β-dihydroxy-
Synonym
5β-Cholanic acid, 3α,7β-dihydroxy-
Synonym
(3α,5β,7β)-3,7-Dihydroxycholan-24-oic acid
Synonym
17β-(1-Methyl-3-carboxypropyl)etiocholane-3α,7β-diol
Synonym
Ursocholic acid, deoxy-
Synonym
Ursodeoxycholic acid
Synonym
Ursodesoxycholic acid
Synonym
3α,7β-Dihydroxy-5β-cholan-24-oate
Synonym
3α,7β-Dihydroxycholanic acid
Synonym
3α,7β-Dihydroxy-5β-cholanic acid
Synonym
3α,7β-Dihydroxy-5β-cholanoic acid
Synonym
7β-Hydroxylithocholic acid
Synonym
3α,7β-Dihydroxy-5β-cholan-24-oic acid
Synonym
Urso
Synonym
Actigall
Synonym
Ursodiol
Synonym
Deursil
Synonym
Desocol
Synonym
Ursofalk
Synonym
Ursochol
Synonym
Cholit-Ursan
Synonym
Ursacol
Synonym
Destolit
Synonym
Paptarom
Synonym
Arsacol
Synonym
Urdes
Synonym
Solutrat
Synonym
Lyeton
Synonym
Ursobilin
Synonym
Ursolvan
Synonym
Ursodamor
Synonym
Delursan
Synonym
Desol
Synonym
Litursol
Synonym
NSC 683769
Synonym
Adursal
Synonym
UDCA
Synonym
Ursic acid
Synonym
Ursosan
Synonym
Ursocol
Synonym
Ursogall
Synonym
Urosiol
Synonym
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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 392.5800000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 392.29265976 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 28 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 77.76 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 4.477900000000004 | RDKit |
| molecular_mass | 392.58 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=RUDATBOHQWOJDD-UZVSRGJWSA-N None | Legacy Database |
| cas-melting-point | 203 °C None | Legacy Database |
| cas-name | Ursodeoxycholic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 108.64740000000008 | RDKit |