| CAS Number | 8008-63-7 |
| Catalog Number | AG00G2JW(AGN-PC-0UGACG) |
| Chemical Name | Bile, extract |
| EC Number | 232-369-0 |
| IUPAC Name | 4-[(3S,5R,7S,12R)-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]pentanoic acid |
| 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 |
| InChI Key | BHQCQFFYRZLCQQ-NEJWPDTASA-N |
| MDL Number | MFCD00130641 |
| Molecular Formula | C24H40O5 |
| Molecular Weight | 408.5714 |
| SMILES | CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C |
| Synonyms | Ox bile extract,
8008-63-7,
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| Complexity | 637 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 408.288g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 408.579g/mol |
| Monoisotopic Mass | 408.288g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 98A^2 |
| Undefined Atom Stereocenter Count | 7 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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