[9-[4-[[(3S,5R,6R)-5-azanyl-6-[(2R,3R,5S)-5-[(1R,2R,5R)-3,5-bis(azanyl)-2-[(2S,4R,5S)-3-azanyl-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-oxidanyl-cyclohexyl]oxy-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]methylcarbamoyl]-2-carboxy-phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium

Systemtic Name: [9-[4-[[(3S,5R,6R)-5-azanyl-6-[(2R,3R,5S)-5-[(1R,2R,5R)-3,5-bis(azanyl)-2-[(2S,4R,5S)-3-azanyl-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-oxidanyl-cyclohexyl]oxy-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]methylcarbamoyl]-2-carboxy-phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium Openeye Name: [9-[4-[[(3S,5R,6R)-5-amino-6-[(2R,3R,5S)-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-hydroxy-cyclohexoxy]-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-yl]methylcarbamoyl]-2-carboxy-phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-ammonium CAS Name: [9-[4-[[[(3S,5R,6R)-5-amino-6-[[(2R,3R,5S)-5-[(1R,2R,5R)-3,5-diamino-2-[[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl]oxy]-3,4-dihydroxy-2-oxanyl]methylamino]-oxomethyl]-2-carboxyphenyl]-6-(dimethylamino)-3-xanthenylidene]-dimethylammonium IUPAC Name: [9-[4-[[(3S,5R,6R)-5-amino-6-[(2R,3R,5S)-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium Traditional Name: [9-[4-[[(3S,5R,6R)-5-amino-6-[(2R,3R,5S)-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-6-hydroxy-cyclohexoxy]-4-hydroxy-2-methylol-tetrahydrofuran-3-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-yl]methylcarbamoyl]-2-carboxy-phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-ammonium Formula: C48H66N7O18+ MolecularWeight: 1029.07374

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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)NCC5C(C(C(C(O5)OC6C(OC(C6O)OC7C(C(CC(C7OC8C(C(C(C(O8)CO)O)O)N)N)N)O)CO)N)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)NCC5[C@H](C([C@H]([C@H](O5)O[C@H]6[C@H](O[C@H](C6O)O[C@H]7[C@@H](C(C[C@H](C7O)N)N)O[C@@H]8C([C@H]([C@@H](C(O8)CO)O)O)N)CO)N)O)O)C(=O)O

InChI

InChI=1S/C48H65N7O18/c1-54(2)19-6-9-22-27(12-19)67-28-13-20(55(3)4)7-10-23(28)32(22)21-8-5-18(11-24(21)45(65)66)44(64)53-15-29-36(59)38(61)33(51)46(68-29)72-42-31(17-57)70-48(40(42)63)73-43-35(58)25(49)14-26(50)41(43)71-47-34(52)39(62)37(60)30(16-56)69-47/h5-13,25-26,29-31,33-43,46-48,56-63H,14-17,49-52H2,1-4H3,(H-,53,64,65,66)/p+1/t25-,26?,29?,30?,31-,33-,34?,35?,36-,37-,38?,39-,40?,41-,42+,43-,46-,47-,48+/m1/s1