Molecule ID: 124081728

IUPAC Name: (2S,3R,4S,7S)-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene

Description: The molecule is a tetracyclic hapalindole that is hapalindole U in which the carbon bearing the vinyl group has S configuration instead of R. It is produced by the Stigonematales genus of cyanobacteria. It has a role as a bacterial metabolite. It is an isocyanide, an organic heterotetracyclic compound and a hapalindole.

SMILES: [C-]#[N+][C@@H]1[C@@H]2c3c[nH]c4cccc(c34)C(C)(C)[C@H]2CC[C@@]1(C)C=C

SELFIES: [C-1][#N+1][C@@H1][C@@H1][C][=C][NH1][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][=C][C][C][C@@][Ring2][Ring1][C][Branch1][C][C][C][=C]

InChI: InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18+,19+,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 20.2 Ų
- LogP: 5.1