| Catalog Number |
ACM99102699 |
| CAS |
99102-69-9 |
| Structure |
 |
| Synonyms |
(3α,5β,7α)-3,7-Dihydroxycholan-24-oic acid-d4; 17β-(1-Methyl-3-carboxypropyl)etiocholane-3α,7α-diol-d4; CDC-d4 |
| IUPAC Name |
(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,7-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(CCC3C2C(CC4C3(CCC(C4)O)C)O)C |
| InChI |
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1/i8D2,12D2 |
| InChI Key |
RUDATBOHQWOJDD-PSTGXAJBSA-N |
| Boiling Point |
547.148ºC at 760 mmHg |
| Melting Point |
165-167 °C (lit.) |
| Flash Point |
298.768ºC |
| Purity |
98 atom % D |
| Density |
1.14g/cm³ |
| Appearance |
White solid |
| Accurate Mass |
396.32 |
| Exact Mass |
396.31800 |
| Hazards |
Non-hazardous for transport. |
| Hygroscopic |
No |
| Isomeric SMILES |
[2H]C1(C[C@@]2([C@H]3CC[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)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 |
474-25-9 |
| Unlabeled Synonyms |
3α,7α-Dihydroxy-5β-cholanic acid; Chenodiol |
