Molecule ID: 91825598

IUPAC Name: [(4S,6S,7R,8R)-7,13-dihydroxy-5,12-dimethyl-10,11-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),12-dien-8-yl]methyl carbamate

Description: The molecule is a member of the family of mitomycins that is mitomycin B in which the methoxy group on the quinone ring is replaced by a hydroxy group. It is a mitomycin, a hemiaminal and an organic heterotetracyclic compound. It is a conjugate acid of a 7-demethylmitomycin B(1-).

SMILES: CC1=C(O)C2=C(C(=O)C1=O)[C@H](COC(=N)O)[C@@]1(O)[C@@H]3[C@H](CN21)N3C

SELFIES: [C][C][=C][Branch1][C][O][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][C][Ring1][Branch2][=O][C@H1][Branch1][Branch2][C][O][C][=Branch1][C][=N][O][C@@][Branch1][C][O][C@@H1][C@H1][Branch1][Branch2][C][N][Ring2][Ring1][C][Ring1][=Branch1][N][Ring1][Branch1][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/h6-7,13,19,23H,3-4H2,1-2H3,(H2,16,22)/t6-,7-,13-,15+,17?/m0/s1

Molecular Properties:
- Polar Surface Area: 133.0 Ų
- LogP: -1.9