Molecule ID: 146170778

IUPAC Name: nan

Description: The molecule is an organic heteropentacyclic guanidine alkaloid isolated from the marine sponge Crambe crambe. It has a role as a marine metabolite. It is an organic heteropentacyclic compound, a spiro compound, a monocarboxylic acid, an alkaloid and a member of guanidines.

SMILES: CC[C@H]1C=CCC[C@@]2(C[C@@H]3CCC4=C(C(=O)O)[C@]5(CCC[C@@H](C)O5)NC(=N2)N43)O1

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

InChI: InChI=1S/C22H31N3O4/c1-3-16-8-4-5-11-21(29-16)13-15-9-10-17-18(19(26)27)22(12-6-7-14(2)28-22)24-20(23-21)25(15)17/h4,8,14-16H,3,5-7,9-13H2,1-2H3,(H,23,24)(H,26,27)/t14-,15+,16+,21+,22-/m1/s1

Molecular Properties:
- Polar Surface Area: 83.4 Ų
- LogP: 2.4