Molecule ID: 19972

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

Description: The molecule is a member of the family of mitomycins that exhibits antibiotic and antitumour properties as well as a high level of toxicity. It has a role as a toxin, an antimicrobial agent, an antineoplastic agent and an alkylating agent. It is a mitomycin and an ether. It is a conjugate acid of a mitomycin A(1-).

SMILES: COC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(=N)O)[C@@]1(OC)[C@H]3N[C@H]3CN21

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

InChI: InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-/m1/s1

Molecular Properties:
- Polar Surface Area: 130.0 Ų
- LogP: 0.3