disodium [(3aR,4R,5R,7aR)-5-[5-[(3aR,4R,5R,7aR)-2,2-dimethyl-4-sulfonatooxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-1H-pyrrol-2-yl]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] sulfate

Systemtic Name: disodium [(3aR,4R,5R,7aR)-5-[5-[(3aR,4R,5R,7aR)-2,2-dimethyl-4-sulfonatooxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-1H-pyrrol-2-yl]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] sulfate Openeye Name: disodium [(3aR,4R,5R,7aR)-5-[5-[(3aR,4R,5R,7aR)-2,2-dimethyl-4-sulfonatooxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-1H-pyrrol-2-yl]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] sulfate CAS Name: disodium [(3aR,4R,5R,7aR)-5-[5-[(3aR,4R,5R,7aR)-2,2-dimethyl-4-sulfonatooxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-1H-pyrrol-2-yl]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] sulfate IUPAC Name: disodium [(3aR,4R,5R,7aR)-5-[5-[(3aR,4R,5R,7aR)-2,2-dimethyl-4-sulfonatooxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-1H-pyrrol-2-yl]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] sulfate Traditional Name: disodium [(3aR,4R,5R,7aR)-5-[5-[(3aR,4R,5R,7aR)-2,2-dimethyl-4-sulfato-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-1H-pyrrol-2-yl]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] sulfate Formula: C22H31NNa2O12S2 MolecularWeight: 611.59058

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Descriptors Computed from Structure

Canonical SMILES:

CC1(OC2CCC(C(C2O1)OS(=O)(=O)[O-])C3=CC=C(N3)C4CCC5C(C4OS(=O)(=O)[O-])OC(O5)(C)C)C.[Na+].[Na+]

Isomeric SMILES

CC1(O[C@@H]2CC[C@@H]([C@H]([C@@H]2O1)OS(=O)(=O)[O-])C3=CC=C(N3)[C@H]4CC[C@@H]5[C@H]([C@@H]4OS(=O)(=O)[O-])OC(O5)(C)C)C.[Na+].[Na+]

InChI

InChI=1S/C22H33NO12S2.2Na/c1-21(2)30-15-9-5-11(17(19(15)32-21)34-36(24,25)26)13-7-8-14(23-13)12-6-10-16-20(33-22(3,4)31-16)18(12)35-37(27,28)29;;/h7-8,11-12,15-20,23H,5-6,9-10H2,1-4H3,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/t11-,12-,15-,16-,17-,18-,19-,20-;;/m1../s1