Molecule ID: 52937685

IUPAC Name: methyl 2,4-dihydroxy-3-[3-[(1S,5S,6R,7S,9S,10S)-9-(hydroxymethyl)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoate

Description: The molecule is a polycyclic cage compound isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a member of resorcinols, a primary alcohol, a benzoate ester, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin.

SMILES: COC(=O)c1ccc(O)c(N=C(O)CC[C@]2(C)C(=O)C=C[C@]34C[C@H]5C[C@H](O[C@@]5(CO)C3)[C@H]42)c1O

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

InChI: InChI=1S/C25H29NO8/c1-23(7-6-18(30)26-19-15(28)4-3-14(20(19)31)22(32)33-2)17(29)5-8-24-10-13-9-16(21(23)24)34-25(13,11-24)12-27/h3-5,8,13,16,21,27-28,31H,6-7,9-12H2,1-2H3,(H,26,30)/t13-,16+,21+,23-,24+,25-/m1/s1

Molecular Properties:
- Polar Surface Area: 142.0 Ų
- LogP: 1.6