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(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-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-[[3-[[(2R)-1-oxidanyl-1-oxidanylidene-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propan-2-yl]sulfamoyl]phenyl]carbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxy-oxane-2-carboxylic acid

Systemtic Name:	(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-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-[[3-[[(2R)-1-oxidanyl-1-oxidanylidene-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propan-2-yl]sulfamoyl]phenyl]carbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxy-oxane-2-carboxylic acid
Openeye Name:	(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-4,5-dimethoxy-tetrahydropyran-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-5-[2-[2-[2-[2-[[3-[[(1R)-2-hydroxy-2-oxo-1-[[4-[4-(4-piperidyl)butoxy]phenyl]methyl]ethyl]sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfooxymethyl)tetrahydropyran-2-yl]oxy-4,5-dimethoxy-tetrahydropyran-2-carboxyl
CAS Name:	(2S,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[(2S,3S,4S,5R,6R)-2-carboxy-6-[[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfooxy-2-(sulfooxymethyl)-3-oxanyl]oxy]-4,5-dimethoxy-3-oxanyl]oxy]-4,5-disulfooxy-2-(sulfooxymethyl)-3-oxanyl]oxy]-3-[[(2R,3R,4S,5R,6R)-5-[2-[2-[2-[2-[[[3-[[(2R)-1-hydroxy-1-oxo-3-[4-[4-(4-piperidinyl)butoxy]phenyl]propan-2-yl]sulfamoyl]phenyl]-oxomethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfooxymethyl)-2-oxanyl]oxy]-4,5-dimethoxy-2-oxanecarboxylic acid
IUPAC Name:	(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-5-[2-[2-[2-[2-[[3-[[(2R)-1-hydroxy-1-oxo-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propan-2-yl]sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid
Traditional Name:	(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfoxy-2-(sulfoxymethyl)tetrahydropyran-3-yl]oxy-4,5-dimethoxy-tetrahydropyran-3-yl]oxy-4,5-disulfoxy-2-(sulfoxymethyl)tetrahydropyran-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-5-[2-[2-[2-[2-[[3-[[(1R)-2-hydroxy-2-keto-1-[4-[4-(4-piperidyl)butoxy]benzyl]ethyl]sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfoxymethyl)tetrahydropyran-2-yl]oxy-4,5-dimethoxy-tetrahydropyran-2-carboxylic acid
Formula:	C₇₁H₁₁₁N₃O₅₅S₇
MolecularWeight:	2111.08314

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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(C5OC)OS(=O)(=O)O)OC)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O)OCCOCCOCCOCCNC(=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@@H](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@@H](O[C@@H]4C(=O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5OC)OS(=O)(=O)O)OC)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O)OCCOCCOCCOCCNC(=O)C6=CC(=CC=C6)S(=O)(=O)N[C@H](CC7=CC=C(C=C7)OCCCCC8CCNCC8)C(=O)O

InChI

InChI=1S/C71H111N3O55S7/c1-102-49-46(114-31-30-112-29-28-111-27-26-110-25-23-73-63(75)39-13-11-14-41(33-39)130(82,83)74-42(64(76)77)32-38-15-17-40(18-16-38)113-24-10-9-12-37-19-21-72-22-20-37)43(34-115-131(84,85)86)119-68(58(49)106-5)123-53-51(104-3)60(108-7)70(126-56(53)65(78)79)122-48-45(36-117-133(90,91)92)120-71(62(129-136(99,100)101)55(48)127-134(93,94)95)124-54-52(105-4)59(107-6)69(125-57(54)66(80)81)121-47-44(35-116-132(87,88)89)118-67(109-8)61(50(47)103-2)128-135(96,97)98/h11,13-18,33,37,42-62,67-72,74H,9-10,12,19-32,34-36H2,1-8H3,(H,73,75)(H,76,77)(H,78,79)(H,80,81)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)/t42-,43-,44-,45-,46-,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58-,59-,60-,61-,62-,67+,68-,69-,70-,71-/m1/s1

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