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Omadacycline hydrochloride

CAT: 1568-C03504-1gSize: 1 gDry Ice: NoHazardous: No
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CAT#:1568-C03504-1gSize:1 g
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CAS Number
1196800-39-1
Synonyms
PTK0796 hydrochloride
Target
Bacterial
Applications
Microbiology
Molecular Formula
C29H40N4O7.xClH
Additionnal Information
Omadacycline hydrochloride (PTK0796 hydrochloride) is a first-in-class orally active member of the tetracycline class of antibiotics. Omadacycline inhibits bacterial protein synthesis by binding to the 30S ribosomal subunit. Omadacycline hydrochloride exhibits broad-spectrum antibacterial activity against aerobic and anaerobic Gram-positive and Gram-negative bacteria, as well as atypical bacteria.

Chemical Information

Omadacycline hydrochloride
CAS Number1196800-39-1
PubChem CID54746487
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;hydrochloride
Molecular FormulaC29H41ClN4O7
Molecular Weight593.1
Topological Polar Surface Area177
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count41
Formal Charge0
Complexity1140
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.Cl
InChI
InChI=1S/C29H40N4O7.ClH/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;/h10,13,16,21,31,34-35,38,40H,8-9,11-12H2,1-7H3,(H2,30,39);1H/t13-,16-,21-,29-;/m0./s1
InChIKey
XFPTUHUKKFUSNF-XGLFQKEBSA-N
Chemical Structure
2D Structure
2D structure of Omadacycline hydrochloride
CAS: 1196800-39-1
CID: 54746487
Formula: C29H41ClN4O7
MW: 593.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight593.1
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass592.2663774
Monoisotopic Mass592.2663774
Topological Polar Surface Area177 Ų
Heavy Atom Count41
Formal Charge0
Complexity1140
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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