Isodeoxycholic acid
(4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Also Known As: Isodeoxycholic acid|Isodeoxycholate|3-Deoxycholic acid|isoDCA|7a,12a-Dihydroxycholanoate|PHOENO-DEOXYCHOLIC ACID|7a,12a-Dihydroxycholanoic acid|7a,12a-Dihydroxy-5b-cholanoate|Ursodeoxycholic acid impurity 31|KST-1A6973|7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic Acid|7alpha,12alpha-Dihydroxycholanoic acid|5-beta-cholanic acid-7-alpha, 12-alpha-diol|7a,12a-Dihydroxy-5b-cholanic acid|7a,12a-Dihydroxy-5b-cholanoic acid|7alpha,12alpha-Dihydroxy-5beta-cholanic acid|7a,12a-dihydroxy-5b-Cholan-24-oate|HY-W399297|ST 24:1;O4|7a,12a-dihydroxy-5b-Cholan-24-oic acid|7| cent,12| cent-Dihydroxycholanoic acid|7a,12a-Dihydroxy-5beta-cholan-24-oic Acid|7|A,12|A-Dihydroxy-5|A-cholan-24-oic Acid|7alpha,12alpha-Dihydroxy-5beta-cholan-24-oate
| Molecular Formula | C24H40O4 |
|---|---|
| Molecular Weight | 392.29266 g/mol |
| LogP | 5.3 |
| Topological Polar Surface Area | 77.8 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 392.29266 |
| Monoisotopic Mass | 392.29266 |
| Heavy Atoms | 28 |
| Complexity | 605.0 |
Chemical Identifiers
| CAS Number | 63471-85-2 |
|---|---|
| SMILES | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCCC4)C)O)O)C |
| InChIKey | ZHCAAZIHTDCFJX-QLEQUTGBSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isodeoxycholic acid (CAS 63471-85-2), with molecular formula C24H40O4 and molecular weight 392.29266 g/mol. IUPAC: (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.
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