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Chemical structure of Omadacycline mesylate

GC36804

Omadacycline mesylate

Also known as (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methanesulfonic acid

Omadacycline (PTK 0796) mesylate, a first-in-class orally active aminomethylcycline antibacterial, is a member of the tetracycline class of antibiotics

ChemicalCAS1196800-40-4MW652.76FormulaC30H44N4O10S
CAS number
1196800-40-4
Molecular weight
652.76
Formula
C30H44N4O10S
Solubility
Soluble in DMSO
InChIKey
BRTZQVQPPVIFKG-XGLFQKEBSA-N
Catalogue number
GC36804
Brand
GLPBIO
Computed properties PubChem CID 74891320 · TPSA 239 Ų · H-bond donors 7 · H-bond acceptors 13
TPSA
239 Ų
H-bond donors
7
H-bond acceptors
13
Rotatable bonds
7
Heavy atoms
45

SMILES CC(C)(C)CNCC1=CC(=C2C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3=C(C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)C.CS(=O)(=O)O

Computed descriptors from PubChem (CID 74891320), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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