[(1R,2S,3R,6R)-6-[5-[(1R,2R,3S,4R)-2-acetyloxy-3,4-disulfooxy-cyclohexyl]-1H-pyrrol-2-yl]-2,3-disulfooxy-cyclohexyl] ethanoate

Systemtic Name: [(1R,2S,3R,6R)-6-[5-[(1R,2R,3S,4R)-2-acetyloxy-3,4-disulfooxy-cyclohexyl]-1H-pyrrol-2-yl]-2,3-disulfooxy-cyclohexyl] ethanoate Openeye Name: [(1R,2S,3R,6R)-6-[5-[(1R,2R,3S,4R)-2-acetoxy-3,4-disulfooxy-cyclohexyl]-1H-pyrrol-2-yl]-2,3-disulfooxy-cyclohexyl] acetate CAS Name: acetic acid [(1R,2S,3R,6R)-6-[5-[(1R,2R,3S,4R)-2-acetyloxy-3,4-disulfooxycyclohexyl]-1H-pyrrol-2-yl]-2,3-disulfooxycyclohexyl] ester IUPAC Name: [(1R,2S,3R,6R)-6-[5-[(1R,2R,3S,4R)-2-acetyloxy-3,4-disulfooxycyclohexyl]-1H-pyrrol-2-yl]-2,3-disulfooxycyclohexyl] acetate Traditional Name: acetic acid [(1R,2S,3R,6R)-6-[5-[(1R,2R,3S,4R)-2-acetoxy-3,4-disulfoxy-cyclohexyl]-1H-pyrrol-2-yl]-2,3-disulfoxy-cyclohexyl] ester Formula: C20H29NO20S4 MolecularWeight: 731.69896

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1C(CCC(C1OS(=O)(=O)O)OS(=O)(=O)O)C2=CC=C(N2)C3CCC(C(C3OC(=O)C)OS(=O)(=O)O)OS(=O)(=O)O

Isomeric SMILES

CC(=O)O[C@@H]1[C@H](CC[C@H]([C@H]1OS(=O)(=O)O)OS(=O)(=O)O)C2=CC=C(N2)[C@H]3CC[C@H]([C@H]([C@@H]3OC(=O)C)OS(=O)(=O)O)OS(=O)(=O)O

InChI

InChI=1S/C20H29NO20S4/c1-9(22)36-17-11(3-7-15(38-42(24,25)26)19(17)40-44(30,31)32)13-5-6-14(21-13)12-4-8-16(39-43(27,28)29)20(41-45(33,34)35)18(12)37-10(2)23/h5-6,11-12,15-21H,3-4,7-8H2,1-2H3,(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35)/t11-,12-,15-,16-,17-,18-,19-,20-/m1/s1