Tetracyclinenitril

(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonitrile

Also Known As: Tetracyclinenitril|2-Tetracyclinonitrile|KST-1A5635|2-De(carbamoyl)-2-cyanotetracycline|(4s,4as,5as,6s,12ar)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carbonitrile|(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonitrile|2-Naphthacenecarbonitrile, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha))-|(4S)-1,11-Dioxo-3,6alpha,10,12,12a-pentahydroxy-4beta-(dimethylamino)-6-methyl-1,4,4abeta,5,5abeta,6,11,12abeta-octahydronaphthacene-2-carbonitrile|(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-naphthacenecarbonitrile|(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carbonitrile|2-Naphthacenecarbonitrile, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-,[4S-(4.alpha.,4a.alpha.,5a.alpha.,6.beta.,12a.alpha.)]-|4-(Dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carbonitrile

Molecular Formula	C22H22N2O7
Molecular Weight	426.1427 g/mol
LogP	-1.7
Topological Polar Surface Area	162.0 Ų
Hydrogen Bond Donors	5
Hydrogen Bond Acceptors	9
Rotatable Bonds	1
Exact Mass	426.1427
Monoisotopic Mass	426.1427
Heavy Atoms	31
Complexity	976.0

Chemical Identifiers

CAS Number	5411-89-2
SMILES	C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C#N)N(C)C)O
InChIKey	WGGKYSHXBWTNBO-RJXLLEDASA-N