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Omadacycline tosylate

CAT: 1568-C13736-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:1568-C13736-01Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1075240-43-5
Synonyms
PTK 0796 tosylate, Amadacycline tosylate
SKU
C13736-2mg
Target
Bacterial
Applications
Microbiology
Smiles
CC1=CC=C (C=C1) S (=O) (=O) O.CC (C) (C) CNCC1=CC (=C2CC3CC4C (C (=O) C (=C (C4 (C (=O) C3=C (C2=C1O) O) O) O) C (=O) N) N (C) C) N (C) C
Molecular Formula
C36H48N4O10S
Additionnal Information
Omadacycline tosylate (PTK 0796 tosylate, Amadacycline tosylate) is a first-in-class aminomethylcycline antibiotic, demonstrating antimicrobial activity in vitro against a range of Gram-positive and Gram-negative aerobes and some anaerobic bacteria.
Storage Conditions
3 years -20°C powder

Chemical Information

Omadacycline Tosylate

Omadacycline Tosylate is the tosylate salt form of omadacycline, an aminomethylcycline and a semisynthetic tetracycline derivative, with antimicrobial activity. Upon administration, omadacycline binds to the bacterial 30S ribosomal subunit and inhibits bacterial protein synthesis. Omadacycline is engineered to overcome certain tetracycline resistance mechanisms, including tetracycline-specific efflux pumps and ribosomal protection.

CAS Number1075240-43-5
PubChem CID54746485
IUPAC Name(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;4-methylbenzenesulfonic acid
Molecular FormulaC36H48N4O10S
Molecular Weight728.9
Topological Polar Surface Area239
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Heavy Atom Count51
Formal Charge0
Complexity1350
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.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
InChI
InChI=1S/C29H40N4O7.C7H8O3S/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34;1-6-2-4-7(5-3-6)11(8,9)10/h10,13,16,21,31,34-35,38,40H,8-9,11-12H2,1-7H3,(H2,30,39);2-5H,1H3,(H,8,9,10)/t13-,16-,21-,29-;/m0./s1
InChIKey
CSLDSXNLUZXVTF-XGLFQKEBSA-N
Chemical Structure
2D Structure
2D structure of Omadacycline Tosylate
CAS: 1075240-43-5
CID: 54746485
Formula: C36H48N4O10S
MW: 728.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight728.9
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Exact Mass728.30911491
Monoisotopic Mass728.30911491
Topological Polar Surface Area239 Ų
Heavy Atom Count51
Formal Charge0
Complexity1350
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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