Molecule ID: 54586932

IUPAC Name: methyl 2,4-dihydroxy-3-[3-[(5S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoate

Description: The molecule is a polycyclic cage compound that is the methyl ester derivative of the dihydroxy substituted platensimycin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a diol, 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=CC34CC(CCC32)C(O)(CO)C4)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][Branch1][Branch2][C][C][C][Ring1][=Branch1][Ring1][N][C][Branch1][C][O][Branch1][Ring1][C][O][C][Ring1][O][=C][Ring2][Ring1][=N][O]

InChI: InChI=1S/C25H31NO8/c1-23(9-8-19(30)26-20-16(28)5-4-15(21(20)31)22(32)34-2)17-6-3-14-11-24(17,10-7-18(23)29)12-25(14,33)13-27/h4-5,7,10,14,17,27-28,31,33H,3,6,8-9,11-13H2,1-2H3,(H,26,30)/t14?,17?,23-,24?,25?/m0/s1

Molecular Properties:
- Polar Surface Area: 153.0 Ų
- LogP: 1.8