S-[4-[3-[[3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoylamino]phenyl] (E)-octadec-9-enethioate

Systemtic Name: S-[4-[3-[[3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoylamino]phenyl] (E)-octadec-9-enethioate Openeye Name: S-[4-[3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]propanoylamino]phenyl] (E)-octadec-9-enethioate CAS Name: (E)-9-octadecenethioic acid S-[4-[[3-[(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino]-1-oxopropyl]amino]phenyl] ester IUPAC Name: S-[4-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl] (E)-octadec-9-enethioate Traditional Name: (E)-octadec-9-enethioic acid S-[4-[3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]propanoylamino]phenyl] ester Formula: C33H54N2O5S MolecularWeight: 590.85726

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCC(=O)SC1=CC=C(C=C1)NC(=O)CCNC(=O)C(C(C)(C)CO)O

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)SC1=CC=C(C=C1)NC(=O)CCNC(=O)C(C(C)(C)CO)O

InChI

InChI=1S/C33H54N2O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(38)41-28-22-20-27(21-23-28)35-29(37)24-25-34-32(40)31(39)33(2,3)26-36/h11-12,20-23,31,36,39H,4-10,13-19,24-26H2,1-3H3,(H,34,40)(H,35,37)/b12-11+