calcium (E)-3-(octadecylcarbamoyl)nonadec-5-enoate

Systemtic Name: calcium (E)-3-(octadecylcarbamoyl)nonadec-5-enoate Openeye Name: calcium (E)-3-(octadecylcarbamoyl)nonadec-5-enoate CAS Name: calcium (E)-3-[(octadecylamino)-oxomethyl]-5-nonadecenoate IUPAC Name: calcium (E)-3-(octadecylcarbamoyl)nonadec-5-enoate Traditional Name: calcium (E)-3-(stearylcarbamoyl)nonadec-5-enoate Formula: C76H144CaN2O6 MolecularWeight: 1222.04436

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCNC(=O)C(CC=CCCCCCCCCCCCCC)CC(=O)[O-].CCCCCCCCCCCCCCCCCCNC(=O)C(CC=CCCCCCCCCCCCCC)CC(=O)[O-].[Ca+2]

Isomeric SMILES

CCCCCCCCCCCCCCCCCCNC(=O)C(CC(=O)[O-])C/C=C/CCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCNC(=O)C(CC(=O)[O-])C/C=C/CCCCCCCCCCCCC.[Ca+2]

InChI

InChI=1S/2C38H73NO3.Ca/c2*1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39-38(42)36(35-37(40)41)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;/h2*29,31,36H,3-28,30,32-35H2,1-2H3,(H,39,42)(H,40,41);/q;;+2/p-2/b2*31-29+;