Epitetracycline
C₂₂H₂₄N₂O₈·444.400 g/mol·CID 54682506
IUPAC: (4R,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
Also known as: 4-Epitetracycline, Quatrimycin, 79-85-6, 4-epi-Tetracycline, (4R,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-CARBOXAMIDE (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
444.400g/mol
Exact Mass
444.153266Da
Monoisotopic Mass
444.153266Da
XLogP
-2.0
Polar Surface Area
182.0Ų
Complexity
971
Formal Charge
0
H-Bond Donors
6
H-Bond Acceptors
9
Rotatable Bonds
2
Heavy Atoms
32
Stereo Centers
5
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 444.4 g/mol
MW ≤ 500
✓ -2.0
LogP ≤ 5
✗ 6
H-bond donors ≤ 5
✓ 9
H-bond acceptors ≤ 10
1 violation — may still have acceptable bioavailability
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15+,21+,22-/m0/s1