Molecule ID: 138911164

IUPAC Name: (3S,4aS,5S)-1-carbamoyl-6-chloro-3-(dimethylamino)-1,5,9,11a-tetrahydroxy-5-methyl-2,11-dioxo-3,3a,4,4a-tetrahydrocyclopenta[b]anthracen-10-olate

Description: The molecule is product of the enzymatic hydroxylation of 4a of 7-chlorotetracycline (chebi:133598). Depicted in fig. 4 of the reference It is an organic molecular entity and a (1S,10aS)-3-(CONH2)-1-(Me2N)-3,3a,4,6-(HO)4-2,5-dioxo-1H,10aH,11H,11aH-cyclopenta[b]anthracene.

SMILES: CN(C)[C@@H]1C(=O)C(O)(C(=N)O)C2(O)C(=O)C3=C(O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3CC12

SELFIES: [C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=N][O][C][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O-1][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][#C][C][C][Ring2][Ring1][=N][Ring2][Ring1][Branch1]

InChI: InChI=1S/C21H23ClN2O8/c1-19(30)7-6-8-14(24(2)3)17(28)21(32,18(23)29)20(8,31)16(27)11(7)15(26)12-10(25)5-4-9(22)13(12)19/h4-5,7-8,14,25-26,30-32H,6H2,1-3H3,(H2,23,29)/p-1/t7-,8?,14-,19-,20?,21?/m0/s1

Molecular Properties:
- Polar Surface Area: 184.0 Ų
- LogP: -1.3