sodium [(E,2R,3R)-17-methyl-2-[[(2R)-13-methyl-2-oxidanyl-tetradecanoyl]amino]-3-oxidanyl-octadec-4-enyl] sulfate

Systemtic Name: sodium [(E,2R,3R)-17-methyl-2-[[(2R)-13-methyl-2-oxidanyl-tetradecanoyl]amino]-3-oxidanyl-octadec-4-enyl] sulfate Openeye Name: sodium [(E,2R,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-13-methyl-tetradecanoyl]amino]-17-methyl-octadec-4-enyl] sulfate CAS Name: sodium [(E,2R,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-13-methyl-1-oxotetradecyl]amino]-17-methyloctadec-4-enyl] sulfate IUPAC Name: sodium [(E,2R,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-13-methyltetradecanoyl]amino]-17-methyloctadec-4-enyl] sulfate Traditional Name: sodium [(E,2R,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-13-methyl-tetradecanoyl]amino]-17-methyl-octadec-4-enyl] sulfate Formula: C34H66NNaO7S MolecularWeight: 655.94511

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCCCCCCCCCC=CC(C(COS(=O)(=O)[O-])NC(=O)C(CCCCCCCCCCC(C)C)O)O.[Na+]

Isomeric SMILES

CC(C)CCCCCCCCCCC/C=C/[C@H]([C@@H](COS(=O)(=O)[O-])NC(=O)[C@@H](CCCCCCCCCCC(C)C)O)O.[Na+]

InChI

InChI=1S/C34H67NO7S.Na/c1-29(2)24-20-16-12-8-6-5-7-9-14-18-22-26-32(36)31(28-42-43(39,40)41)35-34(38)33(37)27-23-19-15-11-10-13-17-21-25-30(3)4;/h22,26,29-33,36-37H,5-21,23-25,27-28H2,1-4H3,(H,35,38)(H,39,40,41);/q;+1/p-1/b26-22+;/t31-,32-,33-;/m1./s1