Molecule ID: 90659905

IUPAC Name: (4S,6S,7R)-8-(carbamoyloxymethyl)-7-hydroxy-5,12-dimethyl-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 B. 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 B(1-).

SMILES: CC1=C([O-])C(=O)C2=C(COC(=N)O)[C@@]3(O)[C@@H]4[C@H](CN3C2=C1[O-])N4C

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

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

Molecular Properties:
- Polar Surface Area: 142.0 Ų
- LogP: -0.9