2-[3-(dimethylamino)-6-dimethylazaniumylidene-xanthen-9-yl]-5-[2-[(2S,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,5-bis(oxidanyl)oxan-2-yl]oxyethylcarbamoyl]benzoate

Systemtic Name: 2-[3-(dimethylamino)-6-dimethylazaniumylidene-xanthen-9-yl]-5-[2-[(2S,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,5-bis(oxidanyl)oxan-2-yl]oxyethylcarbamoyl]benzoate Openeye Name: 5-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxyethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethyliminio-xanthen-9-yl]benzoate CAS Name: 5-[[2-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-2-oxanyl]oxy]ethylamino]-oxomethyl]-2-[3-(dimethylamino)-6-dimethyliminio-9-xanthenyl]benzoate IUPAC Name: 5-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate Traditional Name: 5-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxyethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethyliminio-xanthen-9-yl]benzoate Formula: C45H57N3O20 MolecularWeight: 959.94218

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=C(C=C4)C(=O)NCCOC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C(=O)[O-]

Isomeric SMILES

CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=C(C=C4)C(=O)NCCO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C(=O)[O-]

InChI

InChI=1S/C45H57N3O20/c1-47(2)20-6-9-23-26(14-20)64-27-15-21(48(3)4)7-10-24(27)31(23)22-8-5-19(13-25(22)42(60)61)41(59)46-11-12-62-44-39(58)40(68-45-38(57)36(55)33(52)29(17-50)66-45)34(53)30(67-44)18-63-43-37(56)35(54)32(51)28(16-49)65-43/h5-10,13-15,28-30,32-40,43-45,49-58H,11-12,16-18H2,1-4H3,(H-,46,59,60,61)/t28-,29-,30-,32-,33-,34-,35+,36+,37+,38+,39+,40+,43+,44+,45-/m1/s1