Molecule ID: 21549934

IUPAC Name: (3S,4S,7E,10S)-4-[[(2S,3R)-6-amino-2-[[(2S)-5,5-dichloro-2-[(2,2-dihydroxyacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxyhexanoyl]amino]-7-(chloromethylidene)-14-hydroxy-5,8,13-trioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.3.0]pentadec-1(12)-ene-10-carboxylic acid

Description: The molecule is a heterodetic cyclic peptide produced by the fungus Cochliobolus victoriae that is required for pathogenicity in the organism It has a role as a mycotoxin. It is a heterodetic cyclic peptide, an organochlorine compound and a secondary alpha-hydroxy ketone.

SMILES: CC(C[C@H](N=C(O)C(O)O)C(O)=N[C@H](C(O)=N[C@@H]1C(O)=N/C(=C/Cl)C(O)=N[C@H](C(=O)O)CC2=C(CC(O)C2=O)O[C@H]1C(C)C)[C@H](O)CCCN)C(Cl)Cl

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

InChI: InChI=1S/C31H45Cl3N6O13/c1-11(2)23-21(28(47)38-16(10-32)26(45)37-15(30(49)50)8-13-19(53-23)9-18(42)22(13)43)40-27(46)20(17(41)5-4-6-35)39-25(44)14(7-12(3)24(33)34)36-29(48)31(51)52/h10-12,14-15,17-18,20-21,23-24,31,41-42,51-52H,4-9,35H2,1-3H3,(H,36,48)(H,37,45)(H,38,47)(H,39,44)(H,40,46)(H,49,50)/b16-10+/t12?,14-,15-,17+,18?,20-,21-,23-/m0/s1

Molecular Properties:
- Polar Surface Area: 316.0 Ų
- LogP: -2.8