Molecule ID: 118796885

IUPAC Name: (2E,4E,6E)-7-cyclohexyl-N-[(3R)-3-hydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexa-1,4-dien-1-yl]hepta-2,4,6-trienamide

Description: The molecule is a tertiary alcohol that is protoasukamycin in which the 2,4-disubstituted phenol moiety has been oxidised to give the corresponding 2,4-disubstituted 4-hydroxycyclohexa-2,5-dienone. It is a precursor in the biosynthesis of asukamycin. It has a role as a bacterial metabolite. It is an enamide, a polyketide, a tertiary alcohol, an enol, an enone, a cyclic ketone and a secondary carboxamide. It derives from a protoasukamycin.

SMILES: O=C1C=C[C@](O)(/C=C/C=C/C=C/C(O)=NC2=C(O)CCC2=O)C=C1N=C(O)/C=C/C=C/C=C/C1CCCCC1

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

InChI: InChI=1S/C31H34N2O6/c34-25-19-21-31(39,20-11-4-3-10-16-29(38)33-30-26(35)17-18-27(30)36)22-24(25)32-28(37)15-9-2-1-6-12-23-13-7-5-8-14-23/h1-4,6,9-12,15-16,19-23,35,39H,5,7-8,13-14,17-18H2,(H,32,37)(H,33,38)/b2-1+,4-3+,12-6+,15-9+,16-10+,20-11+/t31-/m1/s1

Molecular Properties:
- Polar Surface Area: 133.0 Ų
- LogP: 4.2