(E,2S)-15-methyl-2-[(13-methyl-2-oxidanyl-tetradecanoyl)amino]-3-oxidanyl-hexadec-4-ene-1-sulfonic acid

Systemtic Name: (E,2S)-15-methyl-2-[(13-methyl-2-oxidanyl-tetradecanoyl)amino]-3-oxidanyl-hexadec-4-ene-1-sulfonic acid Openeye Name: (E,2S)-3-hydroxy-2-[(2-hydroxy-13-methyl-tetradecanoyl)amino]-15-methyl-hexadec-4-ene-1-sulfonic acid CAS Name: (E,2S)-3-hydroxy-2-[(2-hydroxy-13-methyl-1-oxotetradecyl)amino]-15-methyl-4-hexadecene-1-sulfonic acid IUPAC Name: (E,2S)-3-hydroxy-2-[(2-hydroxy-13-methyltetradecanoyl)amino]-15-methylhexadec-4-ene-1-sulfonic acid Traditional Name: (E,2S)-3-hydroxy-2-[(2-hydroxy-13-methyl-tetradecanoyl)amino]-15-methyl-hexadec-4-ene-1-sulfonic acid Formula: C32H63NO6S MolecularWeight: 589.91072

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCCCCCCCCC(C(=O)NC(CS(=O)(=O)O)C(C=CCCCCCCCCCC(C)C)O)O

Isomeric SMILES

CC(C)CCCCCCCCCCC(C(=O)N[C@H](CS(=O)(=O)O)C(/C=C/CCCCCCCCCC(C)C)O)O

InChI

InChI=1S/C32H63NO6S/c1-27(2)22-18-14-10-6-5-7-12-16-20-24-30(34)29(26-40(37,38)39)33-32(36)31(35)25-21-17-13-9-8-11-15-19-23-28(3)4/h20,24,27-31,34-35H,5-19,21-23,25-26H2,1-4H3,(H,33,36)(H,37,38,39)/b24-20+/t29-,30?,31?/m1/s1