[(7S)-7-acetamido-1,2,3-trimethoxy-10-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-9-yl] 4-methylbenzenesulfonate

Systemtic Name: [(7S)-7-acetamido-1,2,3-trimethoxy-10-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-9-yl] 4-methylbenzenesulfonate Openeye Name: [(7S)-7-acetamido-1,2,3-trimethoxy-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-9-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(7S)-7-acetamido-1,2,3-trimethoxy-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-9-yl] ester IUPAC Name: [(7S)-7-acetamido-1,2,3-trimethoxy-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-9-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(7S)-7-acetamido-10-keto-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-yl] ester Formula: C28H29NO8S MolecularWeight: 539.59676

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC3=C(C=CC2=O)C4=C(C(=C(C=C4CCC3NC(=O)C)OC)OC)OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC3=C(C=CC2=O)C4=C(C(=C(C=C4CC[C@@H]3NC(=O)C)OC)OC)OC

InChI

InChI=1S/C28H29NO8S/c1-16-6-9-19(10-7-16)38(32,33)37-24-15-21-20(11-13-23(24)31)26-18(8-12-22(21)29-17(2)30)14-25(34-3)27(35-4)28(26)36-5/h6-7,9-11,13-15,22H,8,12H2,1-5H3,(H,29,30)/t22-/m0/s1