| CAS Number | 52918-92-0 |
| Catalog Number | AG00DALH(AGN-PC-0SDZXC) |
| Chemical Name | Chenodeoxycholic acid-13C |
| IUPAC Name | (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-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](113C)pentanoic acid |
| 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/i21+1 |
| InChI Key | RUDATBOHQWOJDD-NIOAGLPLSA-N |
| MDL Number | MFCD00190284 |
| Molecular Formula | C24H40O4 |
| Molecular Weight | 393.5647 |
| SMILES | C[C@@]12[C@@]([H])([C@H](C)CC[13C](=O)O)CC[C@@]1([H])[C@]1([H])[C@H](O)C[C@]3([H])C[C@@H](CC[C@]3(C)[C@@]1([H])CC2)O |
| Synonyms | CHENODEOXYCHOLIC ACID-24-13C,
52918-92-0,
Chenodeoxycholic Acid 13C,
CS-BE-00026,
|
| Complexity | 605 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 10 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 393.296015g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 1 |
| Molecular Weight | 393.6g/mol |
| Monoisotopic Mass | 393.296015g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 77.8Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number