dodecasodium [(1R,2S,5R,6R)-2-[[4-[[bis[(1S,4R,5R,6R)-4,5,6-trisulfonatooxycyclohex-2-en-1-yl]amino]methyl]phenyl]methyl-[(1S,4R,5R,6R)-4,5,6-trisulfonatooxycyclohex-2-en-1-yl]amino]-5,6-disulfonatooxy-cyclohex-3-en-1-yl] sulfate

Systemtic Name: dodecasodium [(1R,2S,5R,6R)-2-[[4-[[bis[(1S,4R,5R,6R)-4,5,6-trisulfonatooxycyclohex-2-en-1-yl]amino]methyl]phenyl]methyl-[(1S,4R,5R,6R)-4,5,6-trisulfonatooxycyclohex-2-en-1-yl]amino]-5,6-disulfonatooxy-cyclohex-3-en-1-yl] sulfate Openeye Name: dodecasodium [(1R,2S,5R,6R)-2-[[4-[[bis[(1S,4R,5R,6R)-4,5,6-trisulfonatooxycyclohex-2-en-1-yl]amino]methyl]phenyl]methyl-[(1S,4R,5R,6R)-4,5,6-trisulfonatooxycyclohex-2-en-1-yl]amino]-5,6-disulfonatooxy-cyclohex-3-en-1-yl] sulfate CAS Name: dodecasodium [(1R,2S,5R,6R)-2-[[4-[[bis[(1S,4R,5R,6R)-4,5,6-trisulfonatooxy-1-cyclohex-2-enyl]amino]methyl]phenyl]methyl-[(1S,4R,5R,6R)-4,5,6-trisulfonatooxy-1-cyclohex-2-enyl]amino]-5,6-disulfonatooxy-1-cyclohex-3-enyl] sulfate IUPAC Name: dodecasodium [(1R,2S,5R,6R)-2-[[4-[[bis[(1S,4R,5R,6R)-4,5,6-trisulfonatooxycyclohex-2-en-1-yl]amino]methyl]phenyl]methyl-[(1S,4R,5R,6R)-4,5,6-trisulfonatooxycyclohex-2-en-1-yl]amino]-5,6-disulfonatooxycyclohex-3-en-1-yl] sulfate Traditional Name: dodecasodium [(1R,2S,5R,6R)-2-[[4-[[bis[(1S,4R,5R,6R)-4,5,6-trisulfatocyclohex-2-en-1-yl]amino]methyl]benzyl]-[(1S,4R,5R,6R)-4,5,6-trisulfatocyclohex-2-en-1-yl]amino]-5,6-disulfato-cyclohex-3-en-1-yl] sulfate Formula: C32H32N2Na12O48S12 MolecularWeight: 1873.23832

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(C(C(C1N(CC2=CC=C(C=C2)CN(C3C=CC(C(C3OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])C4C=CC(C(C4OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])C5C=CC(C(C5OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

C1=C[C@H]([C@H]([C@@H]([C@H]1N(CC2=CC=C(C=C2)CN([C@H]3C=C[C@H]([C@H]([C@@H]3OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])[C@H]4C=C[C@H]([C@H]([C@@H]4OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])[C@H]5C=C[C@H]([C@H]([C@@H]5OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C32H44N2O48S12.12Na/c35-83(36,37)71-21-9-5-17(25(75-87(47,48)49)29(21)79-91(59,60)61)33(18-6-10-22(72-84(38,39)40)30(80-92(62,63)64)26(18)76-88(50,51)52)13-15-1-2-16(4-3-15)14-34(19-7-11-23(73-85(41,42)43)31(81-93(65,66)67)27(19)77-89(53,54)55)20-8-12-24(74-86(44,45)46)32(82-94(68,69)70)28(20)78-90(56,57)58;;;;;;;;;;;;/h1-12,17-32H,13-14H2,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70);;;;;;;;;;;;/q;12*+1/p-12/t17-,18-,19-,20-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+;;;;;;;;;;;;/m0............/s1