Minocycline
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
Molecular Identity
Minocycline
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID: 54675783
Minocycline is a tetracycline analogue having a dimethylamino group at position 7 and lacking the methyl and hydroxy groups at position 5. It has a role as a geroprotector, an antibacterial drug and an Escherichia coli metabolite. It is a tertiary alpha-hydroxy ketone, a member of tetracyclines and a tetracenomycin. It is a conjugate acid of a minocycline(1-). It is a tautomer of a minocycline zwitterion.
2D Structure
Properties
C23H27N3O7
Molecular Formula
457.50
Molecular Weight
g/mol
457.1849
Exact Mass
Da
-0.6
XLogP
Drug-like (Lipinski: < 5)
165
TPSA
May have limited oral absorption
5
H-Bond Donors
9
H-Bond Acceptors
971
Complexity
SMILES
Canonical SMILES
SMILES: CN(C)C1C2CC3CC4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)CIsomeric SMILES
SMILES: CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)CSynonyms(20)
minocycline10118-90-8MinocyclinMinociclinaMinomycinDynacinMinocin(4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDEMinocyn7-Dimethylamino-6-demethyl-6-deoxytetracyclineCL 59806DTXSID1045033FYY3R43WGOTri-minocycline(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
Data from PubChem (NCBI)
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