| Catalog Number |
ACM112076616 |
| CAS |
112076-61-6 |
| Structure |
 |
| Synonyms |
Deoxycholic acid-[d4] |
| IUPAC Name |
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,12-dihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid |
| Molecular Weight |
396.60 |
| Molecular Formula |
C24H36D4O4 |
| Canonical SMILES |
CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C |
| InChI |
InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1/i10D2,12D2 |
| InChI Key |
KXGVEGMKQFWNSR-FCSCGBJGSA-N |
| Melting Point |
171-174 °C |
| Purity |
98 atom % D |
| Accurate Mass |
396.320 |
| Exact Mass |
396.31800 |
| Hazards |
Non-hazardous for transport. |
| Hygroscopic |
No |
| Isomeric SMILES |
[2H]C1(C[C@]2([C@H](CC[C@@H]3[C@@H]2C[C@@H]([C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=O)O)C)O)C([C@@H]1O)([2H])[2H])C)[2H] |
| Isotopic Enrichment |
98 atom % D |
| Stability |
Stable if stored under recommended conditions. After three years, the compound should be re-analyzed for chemical purity before use. |
| Storage Conditions |
Store at room temperature |
| Unlabeled CAS |
83-44-3 |
| Unlabeled Synonyms |
3α,12α-Dihydroxy-5β-cholanic acid; 7-Deoxycholic acid; Desoxycholic acid |
