tetrasodium [(Z)-23-methanoyl-32-oxidanyl-7,33,43-trisulfonatooxy-nonatetracont-28-en-17-yl] sulfate

Systemtic Name: tetrasodium [(Z)-23-methanoyl-32-oxidanyl-7,33,43-trisulfonatooxy-nonatetracont-28-en-17-yl] sulfate Openeye Name: tetrasodium [(Z)-17-formyl-1-hexyl-26-hydroxy-11,27,37-trisulfonatooxy-tritetracont-22-enyl] sulfate CAS Name: tetrasodium [(Z)-23-formyl-32-hydroxy-7,33,43-trisulfonatooxynonatetracont-28-en-17-yl] sulfate IUPAC Name: tetrasodium [(Z)-23-formyl-32-hydroxy-7,33,43-trisulfonatooxynonatetracont-28-en-17-yl] sulfate Traditional Name: tetrasodium [(Z)-17-formyl-1-hexyl-26-hydroxy-11,27,37-trisulfato-tritetracont-22-enyl] sulfate Formula: C50H94Na4O18S4 MolecularWeight: 1203.48964

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(CCCCCCCCCC(CCCCCC(CCCCC=CCCC(C(CCCCCCCCCC(CCCCCC)OS(=O)(=O)[O-])OS(=O)(=O)[O-])O)C=O)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

CCCCCCC(CCCCCCCCCC(CCCCCC(CCCC/C=C\CCC(C(CCCCCCCCCC(CCCCCC)OS(=O)(=O)[O-])OS(=O)(=O)[O-])O)C=O)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C50H98O18S4.4Na/c1-3-5-7-26-36-46(65-69(53,54)55)38-28-18-11-9-12-19-30-40-48(67-71(59,60)61)41-31-23-25-35-45(44-51)34-24-17-15-16-21-32-42-49(52)50(68-72(62,63)64)43-33-22-14-10-13-20-29-39-47(66-70(56,57)58)37-27-8-6-4-2;;;;/h16,21,44-50,52H,3-15,17-20,22-43H2,1-2H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64);;;;/q;4*+1/p-4/b21-16-;;;;