Molecule ID: 16760564

IUPAC Name: (5R,8S,11R,12S,15S,18S,19S,22R)-15-(1H-indol-3-ylmethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

Description: The molecule is a microcystin consisting of D-alanyl, L-leucyl, (3S)-3-methyl-D-beta-aspartyl, L-tryptophanyl, (2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. It has a role as a bacterial metabolite, an environmental contaminant and a xenobiotic.

SMILES: C=C1C(O)=N[C@H](C)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](C(=O)O)[C@H](C)C(O)=N[C@@H](Cc2c[nH]c3ccccc23)C(O)=N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(O)=N[C@@H](C(=O)O)CCC(=O)N1C

SELFIES: [C][=C][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][#Branch2][/C][=C][/C][Branch1][C][C][=C][/C@H1][Branch1][C][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][N][Ring2][=Branch1][Branch2][C]

InChI: InChI=1S/C54H72N8O12/c1-29(2)24-42-52(69)61-46(54(72)73)33(6)48(65)59-43(27-37-28-55-40-19-15-14-18-38(37)40)51(68)57-39(21-20-30(3)25-31(4)44(74-10)26-36-16-12-11-13-17-36)32(5)47(64)58-41(53(70)71)22-23-45(63)62(9)35(8)50(67)56-34(7)49(66)60-42/h11-21,25,28-29,31-34,39,41-44,46,55H,8,22-24,26-27H2,1-7,9-10H3,(H,56,67)(H,57,68)(H,58,64)(H,59,65)(H,60,66)(H,61,69)(H,70,71)(H,72,73)/b21-20+,30-25+/t31-,32-,33-,34+,39-,41+,42-,43-,44-,46+/m0/s1

Molecular Properties:
- Polar Surface Area: 295.0 Ų
- LogP: 5.2