| CAS Number | 1123211-65-3 |
| Catalog Number | AG008X23 |
| Chemical Name | Clindamycin Palmiitate Sulfoxide |
| IUPAC Name | [(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfinyloxan-3-yl] hexadecanoate |
| InChI | InChI=1S/C34H63ClN2O7S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(38)43-32-30(40)29(39)31(44-34(32)45(5)42)28(24(3)35)36-33(41)26-22-25(20-7-2)23-37(26)4/h24-26,28-32,34,39-40H,6-23H2,1-5H3,(H,36,41)/t24-,25+,26-,28+,29+,30-,31+,32+,34+,45?/m0/s1 |
| InChI Key | MEIKKMCUTRNHMT-UNBXGSTLSA-N |
| MDL Number | MFCD31543916 |
| Molecular Formula | C34H63ClN2O7S |
| Molecular Weight | 679.3912 |
| SMILES | CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]([C@@H]([C@@H]1O)O)[C@@H]([C@@H](Cl)C)NC(=O)[C@@H]1C[C@H](CN1C)CCC)S(=O)C |
| Synonyms | Clindamycin Palmitate Sulfoxide,
1123211-65-3,
[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfinyloxan-3-yl] hexadecanoate,
|
| Complexity | 884 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 9 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 678.404g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 45 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 679.395g/mol |
| Monoisotopic Mass | 678.404g/mol |
| Rotatable Bond Count | 23 |
| Topological Polar Surface Area | 145A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 8.1 |
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