sodium [(E,2S,3R)-2-[[(2R)-14-methyl-2-oxidanyl-pentadecanoyl]amino]-3-oxidanyl-octadec-4-enyl] sulfate

Systemtic Name: sodium [(E,2S,3R)-2-[[(2R)-14-methyl-2-oxidanyl-pentadecanoyl]amino]-3-oxidanyl-octadec-4-enyl] sulfate Openeye Name: sodium [(E,2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-14-methyl-pentadecanoyl]amino]octadec-4-enyl] sulfate CAS Name: sodium [(E,2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-14-methyl-1-oxopentadecyl]amino]octadec-4-enyl] sulfate IUPAC Name: sodium [(E,2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-14-methylpentadecanoyl]amino]octadec-4-enyl] sulfate Traditional Name: sodium [(E,2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-14-methyl-pentadecanoyl]amino]octadec-4-enyl] sulfate Formula: C34H66NNaO7S MolecularWeight: 655.94511

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C34H67NO7S.Na/c1-4-5-6-7-8-9-10-11-12-15-18-21-24-27-32(36)31(29-42-43(39,40)41)35-34(38)33(37)28-25-22-19-16-13-14-17-20-23-26-30(2)3;/h24,27,30-33,36-37H,4-23,25-26,28-29H2,1-3H3,(H,35,38)(H,39,40,41);/q;+1/p-1/b27-24+;/t31-,32+,33+;/m0./s1