(2S,3S,4S,5R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R)-2-carboxy-4,5-dimethoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-3,4-dimethoxy-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[[(2S)-1-oxidanyl-1-oxidanylidene-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propan-2-yl]sulfamoyl]phenyl]carbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxy-ox

Systemtic Name: (2S,3S,4S,5R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R)-2-carboxy-4,5-dimethoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-3,4-dimethoxy-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[[(2S)-1-oxidanyl-1-oxidanylidene-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propan-2-yl]sulfamoyl]phenyl]carbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxy-ox Openeye Name: (2S,3S,4S,5R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R)-2-carboxy-4,5-dimethoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-5-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[[3-[[(1S)-2-hydroxy-2-oxo-1-[[4-[4-(4-piperidyl)butoxy]phenyl]methyl]ethyl]sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfooxymethyl)tetrahydropyra CAS Name: (2S,3S,4S,5R)-6-[[(2R,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R)-2-carboxy-4,5-dimethoxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)-3-oxanyl]oxy]-3-oxanyl]oxy]-4,5-disulfooxy-2-(sulfooxymethyl)-3-oxanyl]oxy]-3-[[(2R,3R,4S,5R,6R)-5-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[[[3-[[(2S)-1-hydroxy-1-oxo-3-[4-[4-(4-piperidinyl)butoxy]phenyl]propan-2-yl]sulfamoyl]phenyl]-oxomethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfooxymethyl)-2-oxanyl]oxy]-4,5-dimeth IUPAC Name: (2S,3S,4S,5R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R)-2-carboxy-4,5-dimethoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-5-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[[3-[[(2S)-1-hydroxy-1-oxo-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propan-2-yl]sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic aci Traditional Name: (2S,3S,4S,5R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R)-2-carboxy-4,5-dimethoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfoxy-2-(sulfoxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-disulfoxy-2-(sulfoxymethyl)tetrahydropyran-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-5-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[[3-[[(1S)-2-hydroxy-2-keto-1-[4-[4-(4-piperidyl)butoxy]benzyl]ethyl]sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfoxymethyl)tetrahydropyran-2-yl]oxy-4 Formula: C80H128N4O63S8 MolecularWeight: 2410.38132

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1C(C(OC(C1OC)OC2C(C(C(OC2C(=O)O)OC3C(OC(C(C3OS(=O)(=O)O)OS(=O)(=O)O)OC4C(C(C(OC4C(=O)O)OC5C(OC(C(C5OS(=O)(=O)O)OS(=O)(=O)O)OC)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O)OCCOCCOCCOCCNC(=O)COCCOCCOCCOCCNC(=O)C6=CC(=CC=C6)S(=O)(=O)NC(CC7=CC=C(C=C7)OCCCCC8CCNCC8)C(=O)O

Isomeric SMILES

CO[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC)O[C@H]2[C@@H]([C@H](C(O[C@@H]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OS(=O)(=O)O)OS(=O)(=O)O)O[C@H]4[C@@H]([C@H](C(O[C@H]4C(=O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5OS(=O)(=O)O)OS(=O)(=O)O)OC)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O)OCCOCCOCCOCCNC(=O)COCCOCCOCCOCCNC(=O)C6=CC(=CC=C6)S(=O)(=O)N[C@@H](CC7=CC=C(C=C7)OCCCCC8CCNCC8)C(=O)O

InChI

InChI=1S/C80H128N4O63S8/c1-116-58-55(131-38-37-128-34-33-126-29-27-123-25-22-82-54(85)44-129-36-35-127-32-31-125-30-28-124-26-23-83-72(86)47-12-10-13-49(40-47)148(93,94)84-50(73(87)88)39-46-14-16-48(17-15-46)130-24-9-8-11-45-18-20-81-21-19-45)51(41-132-149(95,96)97)136-77(67(58)119-4)140-61-59(117-2)68(120-5)79(142-65(61)74(89)90)139-57-53(43-134-151(101,102)103)137-80(71(147-155(113,114)115)64(57)145-153(107,108)109)141-62-60(118-3)69(121-6)78(143-66(62)75(91)92)138-56-52(42-133-150(98,99)100)135-76(122-7)70(146-154(110,111)112)63(56)144-152(104,105)106/h10,12-17,40,45,50-53,55-71,76-81,84H,8-9,11,18-39,41-44H2,1-7H3,(H,82,85)(H,83,86)(H,87,88)(H,89,90)(H,91,92)(H,95,96,97)(H,98,99,100)(H,101,102,103)(H,104,105,106)(H,107,108,109)(H,110,111,112)(H,113,114,115)/t50-,51+,52+,53+,55+,56+,57+,58-,59-,60-,61-,62-,63-,64-,65-,66+,67+,68+,69+,70+,71+,76-,77+,78?,79?,80+/m0/s1