Molecule ID: 10953212

IUPAC Name: 4,5-dibromo-N-[[(1S,2S,3S,4R,5S,6R,10R,12S)-8,14-diamino-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,6-dihydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-4-yl]methyl]-1H-pyrrole-2-carboxamide

Description: The molecule is an alkaloid isolated from Stylissa massa. It has a role as an EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor, an animal metabolite and a marine metabolite. It is a member of guanidines, an alkaloid, a pyrrolecarboxamide and an organobromine compound. It is a conjugate base of a massadine(2+).

SMILES: N=C1N[C@@H]2O[C@@H]3NC(=N)N[C@]34[C@H]([C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H]4O)[C@]2(O)N1

SELFIES: [N][=C][N][C@@H1][O][C@@H1][N][C][=Branch1][C][=N][N][C@][Ring1][=Branch1][C@H1][Branch2][Branch1][Ring2][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][Branch1][C][Br][NH1][Ring1][#Branch1][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][Branch1][C][Br][NH1][Ring1][#Branch1][C@@H1][Ring2][Ring1][O][O][C@][Ring2][Ring2][Ring2][Branch1][C][O][N][Ring2][Ring2][Branch2]

InChI: InChI=1S/C22H24Br4N10O5/c23-7-1-9(31-13(7)25)15(38)29-3-5-6(4-30-16(39)10-2-8(24)14(26)32-10)12(37)21-11(5)22(40)18(34-20(28)36-22)41-17(21)33-19(27)35-21/h1-2,5-6,11-12,17-18,31-32,37,40H,3-4H2,(H,29,38)(H,30,39)(H3,27,33,35)(H3,28,34,36)/t5-,6-,11+,12+,17+,18-,21+,22-/m1/s1

Molecular Properties:
- Polar Surface Area: 240.0 Ų
- LogP: 0.2