Molecule ID: 12148763

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

Description: The molecule is a carboxylic ester obtained by the formal condensation of (2aS,3S,4R,7R,8aS)-4-methyl-7-nonyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylic acid with the hydroxy group of 4-carbamimidamidobutyl (3R)-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: CCCCCCCCC[C@@H]1C[C@@H]2CC[C@H]3[C@@H](C(=O)OCCCCCCCCC[C@H]4NC(=N)N5CCCC5=C4C(=O)OCCCCNC(=N)N)[C@@H](C)N=C(N1)N23

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

InChI: InChI=1S/C42H73N9O4/c1-3-4-5-6-8-11-14-20-31-29-32-23-24-35-36(30(2)47-42(48-31)51(32)35)38(52)54-27-17-13-10-7-9-12-15-21-33-37(34-22-19-26-50(34)41(45)49-33)39(53)55-28-18-16-25-46-40(43)44/h30-33,35-36H,3-29H2,1-2H3,(H2,45,49)(H,47,48)(H4,43,44,46)/t30-,31-,32+,33-,35+,36+/m1/s1

Molecular Properties:
- Polar Surface Area: 186.0 Ų
- LogP: 6.6