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Obeticholic Acid
CAS: 459789-99-2 | C26H44O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
459789-99-2
Molecular Formula:
C26H44O4
Molecular Mass:
420.63 g/mol
Names and Synonyms:
Obeticholic Acid
Cholan-24-oic acid, 6-ethyl-3,7-dihydroxy-, (3α,5β,6α,7α)-
(3α,5β,6α,7α)-6-Ethyl-3,7-dihydroxycholan-24-oic acid
6-Ethylchenodeoxycholic acid
3α,7β-Dihydroxy-6α-ethyl-5β-cholan-24-oic acid
Obeticholic acid
INT 747
6α-Ethylchenodeoxycholic acid
6-ECDCA
Ocaliva
Identifiers:
SMILES:
CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChI:
InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
Key Properties
Melting Point
108-110 °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 | 420.63 g/mol | CAS Common Chemistry |
| 420.63400000000024 g/mol | RDKit | |
| 420.32395988799993 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(C)C1CCC2C3C(O)C(CC)C4CC(O)CCC4(C)C3CCC12C | CAS Common Chemistry |
| InChI | InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZXERDUOLZKYMJM-ZWECCWDJSA-N | CAS Common Chemistry |
| Melting Point | 108-110 °C | CAS Common Chemistry |
| Name | Obeticholic acid | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 5.114000000000006 | RDKit |
| Molar Refractivity | 117.81140000000009 | RDKit |
