| CAS Number | 54887-31-9 |
| Catalog Number | AG00DF63(AGN-PC-0SIA39) |
| Chemical Name | Clindamycin B 2-phosphate |
| IUPAC Name | [(2R,3R,4S,5R,6R)-6-[(1S,2R)-2-chloro-1-[[(2S,4R)-4-ethyl-1-methylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate |
| InChI | InChI=1S/C17H32ClN2O8PS/c1-5-9-6-10(20(3)7-9)16(23)19-11(8(2)18)14-12(21)13(22)15(17(27-14)30-4)28-29(24,25)26/h8-15,17,21-22H,5-7H2,1-4H3,(H,19,23)(H2,24,25,26)/t8-,9-,10+,11-,12-,13+,14-,15-,17-/m1/s1 |
| InChI Key | GOTDPKVMVWZIIW-UOEFBAOHSA-N |
| Molecular Formula | C17H32ClN2O8PS |
| Molecular Weight | 490.9363 |
| SMILES | O[C@H]1[C@@H]([C@H](NC(C2C[C@@H](CC)CN2C)=O)[C@@H](Cl)C)O[C@H](SC)C(OP(O)(O)=O)C1O |
| Synonyms | 54887-31-9,
Clindamycin B 2-Phosphate Ammonium Salt,
DTXSID80747365,
PUBCHEM_71314909,
ZINC77285997,
(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 2-(Dihydrogen Phosphate) Monoammonium Salt,
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 2-(Dihydrogen Phosphate) Monoammonium Salt,
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| Complexity | 643 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 9 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 490.131g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 490.933g/mol |
| Monoisotopic Mass | 490.131g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 174A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -1.8 |
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Certificate of Analysis
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