| CAS Number | 18323-43-8 |
| Catalog Number | AG0027FM(AGN-PC-0QCFUG) |
| Chemical Name | (2S,4R)-N-((1S,2S)-2-Chloro-1-((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)propyl)-4-ethyl-1-methylpyrrolidine-2-carboxamide |
| IUPAC Name | (2R)-N-[2-chloro-1-[(3R,4R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-ethyl-1-methylpyrrolidine-2-carboxamide |
| InChI | InChI=1S/C17H31ClN2O5S/c1-5-9-6-10(20(3)7-9)16(24)19-11(8(2)18)15-13(22)12(21)14(23)17(25-15)26-4/h8-15,17,21-23H,5-7H2,1-4H3,(H,19,24)/t8?,9?,10-,11?,12-,13-,14?,15?,17-/m1/s1 |
| InChI Key | UHQYIIRIOVIPLI-QBFRQILCSA-N |
| MDL Number | MFCD22572719 |
| Molecular Formula | C17H31ClN2O5S |
| Molecular Weight | 410.9564 |
| SMILES | CC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O |
| Synonyms | Clindamycin B,
18323-43-8,
DTXSID20747364,
(2S-trans)-Methyl 7-Chloro-6,7,8-trideoxy-6-[[(4-ethyl-1-methyl-2-pyrrolidinyl)carbonyl]amino]-1-thio-L-threo-|A-D-galactooctopyranoside,
Methyl 7-chloro-6,7,8-trideoxy-6-[(4-ethyl-1-methyl-D-prolyl)amino]-1-thio-beta-L-threo-octopyranoside,
Methyl 7-Chloro-6,7,8-trideoxy-6-[[[(2S,4R)-4-ethyl-1-methyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-L-threo-|A-D-galactooctopyranoside,
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| Complexity | 488 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 410.164g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 410.954g/mol |
| Monoisotopic Mass | 410.164g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 128A^2 |
| Undefined Atom Stereocenter Count | 5 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
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Certificate of Analysis
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