Molecule ID: 3011698

IUPAC Name: nan

Description: The molecule is an organic heteropentacyclic guanidine alkaloid isolated from maringe sponge Monanchora sp. 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 and a marine metabolite. It is a member of guanidines, an alkaloid, a carboxylic ester, a spiro compound, an organic heteropentacyclic 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)OCCCCCCCCCCCCCCCCCC(=O)N(CCCN)CCCC(=N)O)[C@]5(CCC[C@@H](C)O5)NC(=N2)N34)O1

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

InChI: InChI=1S/C47H82N6O6/c1-3-39-25-18-19-30-46(59-39)36-38-28-29-40-43(47(31-21-24-37(2)58-47)51-45(50-46)53(38)40)44(56)57-35-20-16-14-12-10-8-6-4-5-7-9-11-13-15-17-27-42(55)52(34-23-32-48)33-22-26-41(49)54/h18,25,37-40,43H,3-17,19-24,26-36,48H2,1-2H3,(H2,49,54)(H,50,51)/t37-,38+,39+,40-,43-,46+,47-/m1/s1

Molecular Properties:
- Polar Surface Area: 162.0 Ų
- LogP: 8.4