| Catalog Number |
ACM116380666-1 |
| CAS |
116380-66-6 |
| Structure |
 |
| Synonyms |
5β-Cholanic acid-3α,7α,12α-triol-2,2,4,4-d4 |
| IUPAC Name |
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,7,12-trihydroxy-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 |
412.60 |
| Molecular Formula |
C24H36D4O5 |
| InChI |
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1/i8D2,10D2 |
| InChI Key |
BHQCQFFYRZLCQQ-YFEOEUIKSA-N |
| Melting Point |
200-201°C (lit.) |
| Accurate Mass |
412.31 |
| Hazards |
Non-hazardous for transport. |
| Hygroscopic |
no |
| Isomeric SMILES |
[2H]C1(C[C@@]2([C@H]3C[C@@H]([C@]4([C@H]([C@@H]3[C@@H](C[C@@H]2C([C@@H]1O)([2H])[2H])O)CC[C@@H]4[C@H](C)CCC(=O)O)C)O)C)[2H] |
| Isotopic Enrichment |
98 atom % D |
| Light Sensitive |
No |
| 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 |
81-25-4 |
| Unlabeled Synonyms |
3α,7α,12α-Trihydroxy-5β-cholanic acid |
