[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-oxidanyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-methylsulfanylphenyl)carbamate

Systemtic Name: [5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-oxidanyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-methylsulfanylphenyl)carbamate Openeye Name: [5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-decalin-2-yl] N-(3-methylsulfanylphenyl)carbamate CAS Name: N-[3-(methylthio)phenyl]carbamic acid [5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] ester IUPAC Name: [5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-methylsulfanylphenyl)carbamate Traditional Name: N-[3-(methylthio)phenyl]carbamic acid [6-hydroxy-5-[2-keto-2-(piperonylamino)ethyl]-1,4a-dimethyl-1-methylol-decalin-2-yl] ester Formula: C31H40N2O7S MolecularWeight: 584.7235

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC(C(C1CCC(C2CC(=O)NCC3=CC4=C(C=C3)OCO4)O)(C)CO)OC(=O)NC5=CC(=CC=C5)SC

Isomeric SMILES

CC12CCC(C(C1CCC(C2CC(=O)NCC3=CC4=C(C=C3)OCO4)O)(C)CO)OC(=O)NC5=CC(=CC=C5)SC

InChI

InChI=1S/C31H40N2O7S/c1-30-12-11-27(40-29(37)33-20-5-4-6-21(14-20)41-3)31(2,17-34)26(30)10-8-23(35)22(30)15-28(36)32-16-19-7-9-24-25(13-19)39-18-38-24/h4-7,9,13-14,22-23,26-27,34-35H,8,10-12,15-18H2,1-3H3,(H,32,36)(H,33,37)