Molecule ID: 11016431

IUPAC Name: 4-[(5S)-5-[(2R,3Z,5R,6S,7S,8E,12E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione

Description: The molecule is a 14-membered macrolide which is isolated from Streptomyces sp.MK929-43F1 and inhibits cell migration of human esophageal cancer EC17 cells and mouse melanona B16 cells. It has a role as a metabolite and an antineoplastic agent. It is an ether, a secondary alcohol, a member of piperidones and a macrolide antibiotic.

SMILES: CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)N=C(O)C2)/C(C)=C\[C@@H](C)[C@@H]1O

SELFIES: [C][O][C@H1][/C][=C][/C][C][/C][=C][/C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][C][C][=Branch1][C][=O][N][=C][Branch1][C][O][C][Ring1][Branch2][/C][Branch1][C][C][=C][\C@@H1][Branch1][C][C][C@@H1][Ring2][Ring1][S][O]

InChI: InChI=1S/C27H39NO7/c1-17-14-18(2)27(35-25(32)13-8-6-5-7-12-22(34-4)26(17)33)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h7-8,12-14,17,19-20,22,26-27,33H,5-6,9-11,15-16H2,1-4H3,(H,28,30,31)/b12-7+,13-8+,18-14-/t17-,19-,22+,26+,27+/m1/s1

Molecular Properties:
- Polar Surface Area: 119.0 Ų
- LogP: 2.1