Molecule ID: 70697951

IUPAC Name: methyl 2,4-dihydroxy-3-[3-[(1S,5S,6R,8S,10S)-10-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 A3. 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 A3.

SMILES: C=C1[C@H]2CC[C@@]3(C=CC(=O)[C@@](C)(CCC(O)=Nc4c(O)ccc(C(=O)OC)c4O)[C@@H]3C2)[C@H]1O

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

InChI: InChI=1S/C25H29NO7/c1-13-14-6-10-25(22(13)31)11-7-18(28)24(2,17(25)12-14)9-8-19(29)26-20-16(27)5-4-15(21(20)30)23(32)33-3/h4-5,7,11,14,17,22,27,30-31H,1,6,8-10,12H2,2-3H3,(H,26,29)/t14-,17-,22-,24-,25-/m0/s1

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