tetrasodium [(21Z,26E)-27-methanoyl-18-oxidanyl-7,33,43-trisulfonatooxy-nonatetraconta-21,26-dien-17-yl] sulfate

Systemtic Name: tetrasodium [(21Z,26E)-27-methanoyl-18-oxidanyl-7,33,43-trisulfonatooxy-nonatetraconta-21,26-dien-17-yl] sulfate Openeye Name: tetrasodium [(15Z,20E)-21-formyl-1-hexyl-12-hydroxy-11,27,37-trisulfonatooxy-tritetraconta-15,20-dienyl] sulfate CAS Name: tetrasodium [(21Z,26E)-27-formyl-18-hydroxy-7,33,43-trisulfonatooxynonatetraconta-21,26-dien-17-yl] sulfate IUPAC Name: tetrasodium [(21Z,26E)-27-formyl-18-hydroxy-7,33,43-trisulfonatooxynonatetraconta-21,26-dien-17-yl] sulfate Traditional Name: tetrasodium [(15Z,20E)-21-formyl-1-hexyl-12-hydroxy-11,27,37-trisulfato-tritetraconta-15,20-dienyl] sulfate Formula: C50H92Na4O18S4 MolecularWeight: 1201.47376

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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(CCCCC/C(=C\CCC/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/C50H96O18S4.4Na/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;;;;/h16,21,34,44,46-50,52H,3-15,17-20,22-33,35-43H2,1-2H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64);;;;/q;4*+1/p-4/b21-16-,45-34+;;;;