sodium [(E,2S,3R)-18-methyl-2-[[(2R)-11-methyl-2-oxidanyl-tridecanoyl]amino]-3-oxidanyl-nonadec-4-enyl] sulfate

Systemtic Name: sodium [(E,2S,3R)-18-methyl-2-[[(2R)-11-methyl-2-oxidanyl-tridecanoyl]amino]-3-oxidanyl-nonadec-4-enyl] sulfate Openeye Name: sodium [(E,2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-11-methyl-tridecanoyl]amino]-18-methyl-nonadec-4-enyl] sulfate CAS Name: sodium [(E,2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-11-methyl-1-oxotridecyl]amino]-18-methylnonadec-4-enyl] sulfate IUPAC Name: sodium [(E,2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-11-methyltridecanoyl]amino]-18-methylnonadec-4-enyl] sulfate Traditional Name: sodium [(E,2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-11-methyl-tridecanoyl]amino]-18-methyl-nonadec-4-enyl] sulfate Formula: C34H66NNaO7S MolecularWeight: 655.94511

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)CCCCCCCCC(C(=O)NC(COS(=O)(=O)[O-])C(C=CCCCCCCCCCCCCC(C)C)O)O.[Na+]

Isomeric SMILES

CCC(C)CCCCCCCC[C@H](C(=O)N[C@@H](COS(=O)(=O)[O-])[C@@H](/C=C/CCCCCCCCCCCCC(C)C)O)O.[Na+]

InChI

InChI=1S/C34H67NO7S.Na/c1-5-30(4)25-21-17-14-15-19-23-27-33(37)34(38)35-31(28-42-43(39,40)41)32(36)26-22-18-13-11-9-7-6-8-10-12-16-20-24-29(2)3;/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+;/t30?,31-,32+,33+;/m0./s1