tulathromycin

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Ligands
tulathromycin

GtoPdb Ligand ID: 13691

Synonyms: Draxxin® (veterinary) | tulathromycin A

Comment: Tulathromycin is a macrolide (triamilide subclass) antibacterial that was developed for use in veterinary medicine [3]. It consists of an equilibrated mixture of a 15-membered and a 13-membered ring component in a 9:1 ratio [2]. We show the structure for tulathromycin A, the 15-membered isomer.

2D Structure

Physico-chemical Properties

Hydrogen bond acceptors	15
Hydrogen bond donors	7
Rotatable bonds	11
Topological polar surface area	200.9
Molecular weight	806.08
XLogP	2.47
No. Lipinski's rules broken	4

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey

Canonical SMILES	CCCNC[C@@]1([C@H](C)O[C@H](C[C@@]1(C)OC)O[C@H]2[C@H](C)[C@H]([C@@](C)(C[C@@H](C)CN[C@H](C)[C@H]([C@@](C)([C@@H](CC)OC(=O)[C@@H]2C)O)O)O)O[C@H]3[C@@H]([C@H](C[C@@H](C)O3)N(C)C)O)O
Isomeric SMILES	CCCNC[C@@]1([C@@H](O[C@H](C[C@@]1(C)OC)O[C@H]2[C@@H]([C@H]([C@](C[C@H](CN[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]2C)CC)(C)O)O)C)C)(C)O)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)C)C)O
InChI	InChI=1S/C41H79N3O12/c1-15-17-42-22-41(50)28(8)53-31(20-39(41,10)51-14)55-33-25(5)35(56-37-32(45)29(44(12)13)18-24(4)52-37)38(9,48)19-23(3)21-43-27(7)34(46)40(11,49)30(16-2)54-36(47)26(33)6/h23-35,37,42-43,45-46,48-50H,15-22H2,1-14H3/t23-,24-,25+,26-,27-,28+,29+,30-,31+,32-,33+,34-,35-,37+,38-,39-,40-,41+/m1/s1
InChI Key	GUARTUJKFNAVIK-QPTWMBCESA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)