| Catalog Number |
ACM52886369 |
| CAS |
52886-36-9 |
| Structure |
 |
| Synonyms |
3α,7α,12α-Trihydroxy-(5β)-[24-13C]cholan-24-oic acid |
| IUPAC Name |
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl](1-13C)pentanoic acid |
| Molecular Weight |
409.59 |
| Molecular Formula |
13CC23H40O5 |
| Canonical SMILES |
CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C |
| 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/i21+1 |
| InChI Key |
BHQCQFFYRZLCQQ-HFINQHRVSA-N |
| Melting Point |
200-201 °C (lit.) |
| Purity |
99 atom % 13C |
| Exact Mass |
409.29100 |
| Hazards |
Non-hazardous for transport. |
| Isomeric SMILES |
C[C@H](CC[13C](=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(CC[C@H](C4)O)C)O)O)C |
| Isotopic Enrichment |
99 atom % 13C |
| 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 |
