Molecule ID: 90659906

IUPAC Name: (4S,6S,7R)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10-oxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),8,11-triene-11,13-diolate

Description: The molecule is a phenolate anion obtained by removal of two protons from position C-8 and O-6 of 7-demethylmitomycin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 7-demethylmitomycin A(1-).

SMILES: CO[C@@]12C(COC(=N)O)=C3C(=O)C([O-])=C(C)C([O-])=C3N1C[C@@H]1N[C@@H]12

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

InChI: InChI=1S/C15H17N3O6/c1-5-10(19)9-8(12(21)11(5)20)6(4-24-14(16)22)15(23-2)13-7(17-13)3-18(9)15/h7,13,17,19-20H,3-4H2,1-2H3,(H2,16,22)/p-2/t7-,13-,15+/m0/s1

Molecular Properties:
- Polar Surface Area: 150.0 Ų
- LogP: -0.8