Molecule ID: 53325673

IUPAC Name: nan

Description: The molecule is an organic heteropentacyclic guanidine alkaloid isolated from the marine sponge Crambe crambe and Batzella. It exhibits anti-HIV-1 and anti-HSV-1 activity. It has a role as an anti-HIV-1 agent, an anti-HSV-1 agent, an antimalarial and a marine metabolite. It is an alkaloid, a carboxylic ester, a member of guanidines, an organic heteropentacyclic compound, a secondary alcohol, a spiro compound, a primary amino compound and a monocarboxylic acid amide.

SMILES: CC[C@H]1C=CCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)C[C@@H](O)CCN)[C@]5(CCC[C@@H](C)O5)NC(=N2)N34)O1

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

InChI: InChI=1S/C45H80N6O6/c1-3-38-22-16-17-27-44(57-38)33-36-24-25-39-41(45(28-19-21-35(2)56-45)49-43(48-44)51(36)39)42(54)55-32-18-14-12-10-8-6-4-5-7-9-11-13-15-23-40(53)50(31-20-29-46)34-37(52)26-30-47/h16,22,35-39,41,52H,3-15,17-21,23-34,46-47H2,1-2H3,(H,48,49)/t35-,36+,37+,38+,39-,41-,44+,45-/m1/s1

Molecular Properties:
- Polar Surface Area: 165.0 Ų
- LogP: 6.9