Molecule ID: 71728344

IUPAC Name: methyl 2,4-dihydroxy-3-[3-[(1R,5S,6R,8S,9S)-9-hydroxy-5-methyl-12-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 A2. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a polycyclic cage, an aromatic amide, a methyl ester and a secondary carboxamide. It derives from a platencin A2.

SMILES: C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(O)=Nc4c(O)ccc(C(=O)OC)c4O)[C@@H]2C[C@@H]1[C@@H](O)C3

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@@H1][Branch1][C][O][C][Ring2][Ring1][=C]

InChI: InChI=1S/C25H29NO7/c1-13-11-25-9-6-19(29)24(2,18(25)10-15(13)17(28)12-25)8-7-20(30)26-21-16(27)5-4-14(22(21)31)23(32)33-3/h4-6,9,15,17-18,27-28,31H,1,7-8,10-12H2,2-3H3,(H,26,30)/t15-,17-,18-,24-,25+/m0/s1

Molecular Properties:
- Polar Surface Area: 133.0 Ų
- LogP: 2.3