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Chemical structure of 4-Epidoxycycline

GC18194

4-Epidoxycycline

Also known as (4R,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

4-Epidoxycycline is the 4-epimer hepatic metabolite of the antibiotic doxycycline

ChemicalCAS6543-77-7MW444.4FormulaC22H24N2O8
CAS number
6543-77-7
Molecular weight
444.4
Formula
C22H24N2O8
Solubility
Soluble in DMSO
InChIKey
SGKRLCUYIXIAHR-NLJUDYQYSA-N
Catalogue number
GC18194
Brand
GLPBIO
Computed properties PubChem CID 54676637 · XLogP -0.7 · TPSA 182 Ų · H-bond donors 6
XLogP
-0.7
TPSA
182 Ų
H-bond donors
6
H-bond acceptors
9
Rotatable bonds
2
Heavy atoms
32

SMILES C[C@@H]1[C@H]2[C@@H]([C@H]3[C@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O

Computed descriptors from PubChem (CID 54676637), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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