Molecule ID: 70697965

IUPAC Name: methyl 2,4-dihydroxy-3-[3-[(1R,5S,6R,8R,11R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoate

Description: The molecule is a polycyclic cage that is the methyl ester derivative of platencin A1. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a polycyclic cage, a secondary alcohol, an aromatic amide, a methyl ester and a secondary carboxamide. It derives from a platencin A1.

SMILES: C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(O)=Nc4c(O)ccc(C(=O)OC)c4O)[C@@H]2C[C@@H]1C[C@H]3O

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

InChI: InChI=1S/C25H29NO7/c1-13-12-25-9-6-18(28)24(2,17(25)10-14(13)11-19(25)29)8-7-20(30)26-21-16(27)5-4-15(22(21)31)23(32)33-3/h4-6,9,14,17,19,27,29,31H,1,7-8,10-12H2,2-3H3,(H,26,30)/t14-,17+,19-,24+,25+/m1/s1

Molecular Properties:
- Polar Surface Area: 133.0 Ų
- LogP: 2.5