chempirical

Tigecycline

C29H39N5O8CAS 220620-09-7585.66 g/mol

Open in Covalent MOL file
NHNOHNHONOHNH2OOHOHOO
AlcoholAlkeneKetonePhenolSecondary amineTertiary amine

Properties

Molecular formula
C29H39N5O8
Molar mass
585.66 g/mol
Exact mass
585.2799 Da
logP
2.21Crippen estimate
Polar surface area
210.2 Ų
H-bond donors / acceptors
8 / 11
Rotatable bonds
6
Stereocentres
R, S, S, Sin 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
220620-09-7
SMILES
CN(C)c1cc(N=C(O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=N)O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey
FPZLLRFZJZRHSY-HJYUBDRYSA-N
InChI
InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • 2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-[[2-[(1,1-dimethylethyl)amino]acetyl]amino]-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-
  • 2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-[[[(1,1-dimethylethyl)amino]acetyl]amino]-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-
  • (4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-9-[[2-[(1,1-dimethylethyl)amino]acetyl]amino]-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide
  • GAR 936
  • WAY-GAR 936
  • Glycylcycline
  • Tygacil

Work with Tigecycline

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

Minocycline10118-90-866 % similar Minocycline hydrochloride13614-98-764 % similar Sancycline808-26-456 % similar (-)-Tetracycline60-54-848 % similar Chlortetracycline57-62-547 % similar (-)-Tetracycline hydrochloride64-75-547 % similar Chlortetracycline hydrochloride64-72-245 % similar Demeclocycline hydrochloride64-73-344 % similar

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

Elsewhere

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