Molecule ID: 86583506

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

Description: The molecule is an organic anion obtained by removal of the acidic proton from position 8 of mitomycin B. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a mitomycin B.

SMILES: COC1=C(C)C([O-])=C2C(=C(COC(=N)O)[C@@]3(O)[C@@H]4[C@H](CN23)N4C)C1=O

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

InChI: InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)24-3)7(5-25-15(17)22)16(23)14-8(18(14)2)4-19(10)16/h8,14,20,23H,4-5H2,1-3H3,(H2,17,22)/p-1/t8-,14-,16+,18?/m0/s1

Molecular Properties:
- Polar Surface Area: 128.0 Ų
- LogP: -1.2