4-[2-[[(E)-octadec-9-enoyl]amino]propan-2-yloxy]-4-oxidanylidene-3-sulfo-butanoic acid

Systemtic Name: 4-[2-[[(E)-octadec-9-enoyl]amino]propan-2-yloxy]-4-oxidanylidene-3-sulfo-butanoic acid Openeye Name: 4-[1-methyl-1-[[(E)-octadec-9-enoyl]amino]ethoxy]-4-oxo-3-sulfo-butanoic acid CAS Name: 4-oxo-4-[2-[[(E)-1-oxooctadec-9-enyl]amino]propan-2-yloxy]-3-sulfobutanoic acid IUPAC Name: 4-[2-[[(E)-octadec-9-enoyl]amino]propan-2-yloxy]-4-oxo-3-sulfobutanoic acid Traditional Name: 4-keto-4-[1-methyl-1-[[(E)-octadec-9-enoyl]amino]ethoxy]-3-sulfo-butyric acid Formula: C25H45NO8S MolecularWeight: 519.6917

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCC(=O)NC(C)(C)OC(=O)C(CC(=O)O)S(=O)(=O)O

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)NC(C)(C)OC(=O)C(CC(=O)O)S(=O)(=O)O

InChI

InChI=1S/C25H45NO8S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(27)26-25(2,3)34-24(30)21(20-23(28)29)35(31,32)33/h11-12,21H,4-10,13-20H2,1-3H3,(H,26,27)(H,28,29)(H,31,32,33)/b12-11+