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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
Cholan-24-oic acid, 3,7-dihydroxy-, (3α,5β,7β)-
5β-Cholan-24-oic acid, 3α,7β-dihydroxy-
5β-Cholanic acid, 3α,7β-dihydroxy-
(3α,5β,7β)-3,7-Dihydroxycholan-24-oic acid
17β-(1-Methyl-3-carboxypropyl)etiocholane-3α,7β-diol
Ursocholic acid, deoxy-
Ursodeoxycholic acid
Ursodesoxycholic acid
3α,7β-Dihydroxy-5β-cholan-24-oate
3α,7β-Dihydroxycholanic acid
3α,7β-Dihydroxy-5β-cholanic acid
3α,7β-Dihydroxy-5β-cholanoic acid
7β-Hydroxylithocholic acid
3α,7β-Dihydroxy-5β-cholan-24-oic acid
Urso
Actigall
Ursodiol
Deursil
Desocol
Ursofalk
Ursochol
Cholit-Ursan
Ursacol
Destolit
Paptarom
Arsacol
Urdes
Solutrat
Lyeton
Ursobilin
Ursolvan
Ursodamor
Delursan
Desol
Litursol
NSC 683769
Adursal
UDCA
Ursic acid
Ursosan
Ursocol
Ursogall
Urosiol
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| 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 |
| LogP | 4.477900000000004 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 108.64740000000008 | RDKit |
