(3R,4aS,6R,8aS)-6-(1H-1,2,4-triazol-5-ylsulfonylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

Systemtic Name: (3R,4aS,6R,8aS)-6-(1H-1,2,4-triazol-5-ylsulfonylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid Openeye Name: (3R,4aS,6R,8aS)-6-(1H-1,2,4-triazol-5-ylsulfonylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid CAS Name: (3R,4aS,6R,8aS)-6-(1H-1,2,4-triazol-5-ylsulfonylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid IUPAC Name: (3R,4aS,6R,8aS)-6-(1H-1,2,4-triazol-5-ylsulfonylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid Traditional Name: (3R,4aS,6R,8aS)-6-(1H-1,2,4-triazol-5-ylsulfonylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid Formula: C13H20N4O4S MolecularWeight: 328.3873

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC2CNC(CC2CC1CS(=O)(=O)C3=NC=NN3)C(=O)O

Isomeric SMILES

C1C[C@@H]2CN[C@H](C[C@@H]2C[C@@H]1CS(=O)(=O)C3=NC=NN3)C(=O)O

InChI

InChI=1S/C13H20N4O4S/c18-12(19)11-4-10-3-8(1-2-9(10)5-14-11)6-22(20,21)13-15-7-16-17-13/h7-11,14H,1-6H2,(H,18,19)(H,15,16,17)/t8-,9-,10+,11-/m1/s1