Molecule ID: 10053416

IUPAC Name: (3S,6Z,8E,11S,15R,17S)-15-amino-3-[(1E,3E,5E)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trienyl]-9,11,17-trimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione

Description: The molecule is a marine macrodiolide that is isolated from the sponge Mycale hentscheli and exhibits anticancer and antiviral properties It has a role as a marine metabolite, an antiviral agent, an antineoplastic agent and a eukaryotic initiation factor 4F inhibitor. It is a member of 1,3-thiazoles, a tertiary amino compound, a primary amino compound, an olefinic compound and a macrodiolide.

SMILES: CC(/C=C/C(C)=C/[C@@H]1Cc2nc(cs2)[C@@H](C)C[C@@H](N)CC(=O)O[C@@H](C)C/C(C)=C/C=C\C(=O)O1)=C\CN(C)C

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

InChI: InChI=1S/C31H45N3O4S/c1-21(13-14-34(6)7)11-12-23(3)16-27-19-29-33-28(20-39-29)24(4)17-26(32)18-31(36)37-25(5)15-22(2)9-8-10-30(35)38-27/h8-13,16,20,24-27H,14-15,17-19,32H2,1-7H3/b10-8-,12-11+,21-13+,22-9+,23-16+/t24-,25-,26+,27+/m0/s1

Molecular Properties:
- Polar Surface Area: 123.0 Ų
- LogP: 5.7