trisodium [(E)-1-[(28E)-30-oxidanylidene-14,16-disulfonatooxy-1-oxacyclotriacont-28-en-2-yl]undec-9-en-2-yl] sulfate

Systemtic Name: trisodium [(E)-1-[(28E)-30-oxidanylidene-14,16-disulfonatooxy-1-oxacyclotriacont-28-en-2-yl]undec-9-en-2-yl] sulfate Openeye Name: trisodium [(E)-1-[[(28E)-30-oxo-14,16-disulfonatooxy-1-oxacyclotriacont-28-en-2-yl]methyl]dec-8-enyl] sulfate CAS Name: trisodium [(E)-1-[(28E)-30-oxo-14,16-disulfonatooxy-1-oxacyclotriacont-28-en-2-yl]undec-9-en-2-yl] sulfate IUPAC Name: trisodium [(E)-1-[(28E)-30-oxo-14,16-disulfonatooxy-1-oxacyclotriacont-28-en-2-yl]undec-9-en-2-yl] sulfate Traditional Name: trisodium [(E)-1-[[(28E)-30-keto-14,16-disulfato-1-oxacyclotriacont-28-en-2-yl]methyl]dec-8-enyl] sulfate Formula: C40H71Na3O14S3 MolecularWeight: 941.14765

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Descriptors Computed from Structure

Canonical SMILES:

CC=CCCCCCCC(CC1CCCCCCCCCCCC(CC(CCCCCCCCCCCC=CC(=O)O1)OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

C/C=C/CCCCCCC(CC1CCCCCCCCCCCC(CC(CCCCCCCCCCC/C=C/C(=O)O1)OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C40H74O14S3.3Na/c1-2-3-4-5-14-20-25-30-37(52-55(42,43)44)34-36-29-24-19-15-11-9-12-17-22-27-32-39(54-57(48,49)50)35-38(53-56(45,46)47)31-26-21-16-10-7-6-8-13-18-23-28-33-40(41)51-36;;;/h2-3,28,33,36-39H,4-27,29-32,34-35H2,1H3,(H,42,43,44)(H,45,46,47)(H,48,49,50);;;/q;3*+1/p-3/b3-2+,33-28+;;;