Tulathromycin B

C₄₁H₇₉N₃O₁₂CAS 280755-12-6806.09 g/mol

Open in Covalent MOL file

Acetal Alcohol Ester Ether Lactone Secondary amine Tertiary amine

Properties

Molecular formula: C₄₁H₇₉N₃O₁₂
Molar mass: 806.09 g/mol
Exact mass: 805.5664 Da
logP: 1.93Crippen estimate
Polar surface area: 200.9 Å²
H-bond donors / acceptors: 7 / 15
Rotatable bonds: 13
Stereocentres: S, S, R, R, S, S, R, R, R, R, R, R, R, R, S, R, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

280755-12-6

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](OC(=O)[C@@H]2C)[C@@](C)([C@@H](CC)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

InChIKey

JEBMHQVCOAWRCT-QPTWMBCESA-N

InChI

InChI=1S/C41H79N3O12/c1-15-17-42-22-41(50)28(8)53-31(20-39(41,10)51-14)54-33-25(5)34(56-37-32(46)29(44(12)13)18-24(4)52-37)38(9,48)19-23(3)21-43-27(7)35(55-36(47)26(33)6)40(11,49)30(45)16-2/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

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Work with Tulathromycin B

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

9-Deoxo-9a-aza-9a-homoerythromycin A76801-85-962 % similar Azithromycin83905-01-553 % similar 2-Desethyl-2-propylazithromycin763924-54-553 % similar Azithromycin B307974-61-452 % similar Azithromycin dihydrate117772-70-052 % similar Erythromycin114-07-850 % similar Gamithromycin145435-72-950 % similar Erythromycin A oxime13127-18-949 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Tulathromycin217500-96-4

Elsewhere

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