(2-azanyl-3-sulfanyl-propanoyl) (E)-2-methyl-2-[(E)-octadec-9-enoyl]-3-oxidanylidene-icos-11-enoate

Systemtic Name: (2-azanyl-3-sulfanyl-propanoyl) (E)-2-methyl-2-[(E)-octadec-9-enoyl]-3-oxidanylidene-icos-11-enoate Openeye Name: (2-amino-3-sulfanyl-propanoyl) (E)-2-methyl-2-[(E)-octadec-9-enoyl]-3-oxo-icos-11-enoate CAS Name: (E)-2-methyl-3-oxo-2-[(E)-1-oxooctadec-9-enyl]-11-eicosenoic acid (2-amino-3-mercapto-1-oxopropyl) ester IUPAC Name: (2-amino-3-sulfanylpropanoyl) (E)-2-methyl-2-[(E)-octadec-9-enoyl]-3-oxoicos-11-enoate Traditional Name: (E)-3-keto-2-methyl-2-[(E)-octadec-9-enoyl]eicos-11-enoic acid (2-amino-3-mercapto-propanoyl) ester Formula: C42H75NO5S MolecularWeight: 706.1136

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCC(=O)C(C)(C(=O)CCCCCCCC=CCCCCCCCC)C(=O)OC(=O)C(CS)N

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)C(C(=O)OC(=O)C(N)CS)(C(=O)CCCCCCC/C=C/CCCCCCCC)C

InChI

InChI=1S/C42H75NO5S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(44)42(3,41(47)48-40(46)37(43)36-49)39(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,37,49H,4-17,22-36,43H2,1-3H3/b20-18+,21-19+