Oritavancin (LY-333328)

Chemical Information
Oritavancin is a semisynthetic glycopeptide used (as its bisphosphate salt) for the treatment of acute bacterial skin and skin structure infections caused or suspected to be caused by susceptible isolates of designated Gram-positive microorganisms including MRSA. It has a role as an antimicrobial agent and an antibacterial drug. It is a glycopeptide, a disaccharide derivative and a semisynthetic derivative. It is functionally related to a vancomycin aglycone.
| CAS Number | 171099-57-3 |
| PubChem CID | 16136912 |
| IUPAC Name | (1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid |
| Molecular Formula | C86H97Cl3N10O26 |
| Molecular Weight | 1793.1 |
| XLogP | 1.5 |
| Topological Polar Surface Area | 561 |
| Hydrogen Bond Donor Count | 20 |
| Hydrogen Bond Acceptor Count | 29 |
| Rotatable Bond Count | 19 |
| Heavy Atom Count | 125 |
| Formal Charge | 0 |
| Complexity | 3700 |
| Property | Value |
|---|---|
| Molecular Weight | 1793.1 |
| XLogP3 | 1.5 |
| Hydrogen Bond Donor Count | 20 |
| Hydrogen Bond Acceptor Count | 29 |
| Rotatable Bond Count | 19 |
| Exact Mass | 1790.564106 |
| Monoisotopic Mass | 1790.564106 |
| Topological Polar Surface Area | 561 Ų |
| Heavy Atom Count | 125 |
| Formal Charge | 0 |
| Complexity | 3700 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 22 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
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