Molecule ID: 44597234

IUPAC Name: (2S)-5-amino-2-[[(E)-5-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]-2-methylpent-2-enoyl]amino]-5-oxopentanoic acid

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 monocarboxylic acid and a dicarboxylic acid monoamide.

SMILES: C/C(=C\CC[C@]1(C)C(=O)C=C[C@]23C[C@H]4C[C@H](O[C@@]4(C)C2)[C@H]31)C(O)=N[C@@H](CCC(=N)O)C(=O)O

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

InChI: InChI=1S/C25H34N2O6/c1-14(21(30)27-16(22(31)32)6-7-19(26)29)5-4-9-23(2)18(28)8-10-25-12-15-11-17(20(23)25)33-24(15,3)13-25/h5,8,10,15-17,20H,4,6-7,9,11-13H2,1-3H3,(H2,26,29)(H,27,30)(H,31,32)/b14-5+/t15-,16+,17+,20+,23-,24+,25+/m1/s1

Molecular Properties:
- Polar Surface Area: 136.0 Ų
- LogP: 1.4