Anhydrotetracycline
(4S,4aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
Molecular Identity
Anhydrotetracycline
(4S,4aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
PubChem CID: 54675758
Anhydrotetracycline is a tertiary alpha-hydroxy ketone and a member of tetracyclines. It is a tautomer of an anhydrotetracycline zwitterion.
2D Structure
Properties
C22H22N2O7
Molecular Formula
426.40
Molecular Weight
g/mol
426.1427
Exact Mass
Da
2.4
XLogP
Drug-like (Lipinski: < 5)
161
TPSA
May have limited oral absorption
5
H-Bond Donors
8
H-Bond Acceptors
855
Complexity
SMILES
Canonical SMILES
SMILES: CC1=C2C=CC=C(C2=C(C3=C1CC4C(C(=O)C(=C(C4(C3=O)O)O)C(=O)N)N(C)C)O)OIsomeric SMILES
SMILES: CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)O)C(=O)N)N(C)C)O)OSynonyms(20)
Anhydrotetracycline1665-56-15a,6-Anhydrotetracycline(4S)-Anhydrotetracycline(4S,4aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide(4S,4aS,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide7284RM98Q5(4S,4AS,12AS)-4-(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,11,12A-HEXAHYDROTETRACENE-2-CARBOXAMIDETetracycline, anhydro-anhydrotetracyclinUNII-7284RM98Q5TDCTetracycline EP Impurity Corb1983137SCHEMBL2612793
Data from PubChem (NCBI)
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