methyl (5S,6R,7E,9E)-5,6-bis(oxidanyl)-12-pyridin-4-yl-dodeca-7,9-dien-11-ynoate

Systemtic Name: methyl (5S,6R,7E,9E)-5,6-bis(oxidanyl)-12-pyridin-4-yl-dodeca-7,9-dien-11-ynoate Openeye Name: methyl (5S,6R,7E,9E)-5,6-dihydroxy-12-(4-pyridyl)dodeca-7,9-dien-11-ynoate CAS Name: (5S,6R,7E,9E)-5,6-dihydroxy-12-pyridin-4-yldodeca-7,9-dien-11-ynoic acid methyl ester IUPAC Name: methyl (5S,6R,7E,9E)-5,6-dihydroxy-12-pyridin-4-yldodeca-7,9-dien-11-ynoate Traditional Name: (5S,6R,7E,9E)-5,6-dihydroxy-12-(4-pyridyl)dodeca-7,9-dien-11-ynoic acid methyl ester Formula: C18H21NO4 MolecularWeight: 315.36364

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCC(C(C=CC=CC#CC1=CC=NC=C1)O)O

Isomeric SMILES

COC(=O)CCC[C@@H]([C@@H](/C=C/C=C/C#CC1=CC=NC=C1)O)O

InChI

InChI=1S/C18H21NO4/c1-23-18(22)10-6-9-17(21)16(20)8-5-3-2-4-7-15-11-13-19-14-12-15/h2-3,5,8,11-14,16-17,20-21H,6,9-10H2,1H3/b3-2+,8-5+/t16-,17+/m1/s1