[(E)-3-methyl-3-[(E)-octadec-9-enoyl]-4-oxidanylidene-henicos-12-enyl]oxidanium; methyl sulfate

Systemtic Name: [(E)-3-methyl-3-[(E)-octadec-9-enoyl]-4-oxidanylidene-henicos-12-enyl]oxidanium; methyl sulfate Openeye Name: [(E)-3-methyl-3-[(E)-octadec-9-enoyl]-4-oxo-henicos-12-enyl]oxonium; methyl sulfate CAS Name: [(E)-3-methyl-4-oxo-3-[(E)-1-oxooctadec-9-enyl]heneicos-12-enyl]oxonium; methyl sulfate IUPAC Name: [(E)-3-methyl-3-[(E)-octadec-9-enoyl]-4-oxohenicos-12-enyl]oxidanium; methyl sulfate Traditional Name: [(E)-4-keto-3-methyl-3-[(E)-octadec-9-enoyl]heneicos-12-enyl]oxonium; methyl sulfate Formula: C41H78O7S MolecularWeight: 715.11882

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCC(=O)C(C)(CC[OH2+])C(=O)CCCCCCCC=CCCCCCCCC.COS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)C(C(=O)CCCCCCC/C=C/CCCCCCCC)(CC[OH2+])C.COS(=O)(=O)[O-]

InChI

InChI=1S/C40H74O3.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(42)40(3,36-37-41)39(43)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h18-21,41H,4-17,22-37H2,1-3H3;1H3,(H,2,3,4)/b20-18+,21-19+;