Molecule ID: 9918402

IUPAC Name: 9-[1-amino-4-[4-(diaminomethylideneamino)butoxycarbonyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl]nonyl (1S,4R,10R)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate

Description: The molecule is a carboxylic ester obtained by the formal condensation of (2aR,7R,8aS)-7-heptyl-4-methyl-2,2a,6,7,8,8a-hexahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylic acid with the hydroxy group of 4-carbamimidamidobutyl 3-(9-hydroxynonyl)-1-imino-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidine-4-carboxylate. Isolated from a bright red Caribbean sponge, Batzella, it has potential anti-HIV activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a member of guanidines, an alkaloid, an organic heterotricyclic compound, a carboxylic ester, a pyrrolopyrimidine and a triazaacenaphthylene.

SMILES: CCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3C(C(=O)OCCCCCCCCCC4NC(=N)N5CCCC5=C4C(=O)OCCCCNC(=N)N)=C(C)N=C(N1)N23

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

InChI: InChI=1S/C40H67N9O4/c1-3-4-5-9-12-18-29-27-30-21-22-33-34(28(2)45-40(46-29)49(30)33)36(50)52-25-15-11-8-6-7-10-13-19-31-35(32-20-17-24-48(32)39(43)47-31)37(51)53-26-16-14-23-44-38(41)42/h29-31,33H,3-27H2,1-2H3,(H2,43,47)(H,45,46)(H4,41,42,44)/t29-,30+,31?,33-/m1/s1

Molecular Properties:
- Polar Surface Area: 186.0 Ų
- LogP: 5.4