Molecule ID: 11115357

IUPAC Name: (E,12R)-12-acetamido-13-[[(E,2R)-2-acetamido-13-[methyl-[(1E)-penta-1,4-dienyl]amino]-13-oxotridec-3-enyl]disulfanyl]-N-methyl-N-[(1E)-penta-1,4-dienyl]tridec-10-enamide

Description: The molecule is an organic disulfide that results from the dimerization of (10E,12R)-12-(acetylamino)-N-methyl-N-[(1E)-penta-1,4-dien-1-yl]-13-sulfanyltridec-10-enamide. Isolated from Lyngbya majuscula and Schizothrix, it exhibits antineoplastic acitivity. It has a role as a metabolite and an antineoplastic agent. It is an organic disulfide, a member of acetamides, a secondary carboxamide and a tertiary carboxamide.

SMILES: C=CC/C=C/N(C)C(=O)CCCCCCCC/C=C/[C@H](CSSC[C@@H](/C=C/CCCCCCCCC(=O)N(C)/C=C/CC=C)N=C(C)O)N=C(C)O

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

InChI: InChI=1S/C42H70N4O4S2/c1-7-9-27-33-45(5)41(49)31-25-21-17-13-11-15-19-23-29-39(43-37(3)47)35-51-52-36-40(44-38(4)48)30-24-20-16-12-14-18-22-26-32-42(50)46(6)34-28-10-8-2/h7-8,23-24,27-30,33-34,39-40H,1-2,9-22,25-26,31-32,35-36H2,3-6H3,(H,43,47)(H,44,48)/b29-23+,30-24+,33-27+,34-28+/t39-,40-/m1/s1

Molecular Properties:
- Polar Surface Area: 149.0 Ų
- LogP: 9.0