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(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-[[2,4-bis(oxidanylidene)-1H-pyrimidin-6-yl]carbonylamino]-6-[9-[2-[[3,4-bis(oxidanylidene)-2-[[3-[[(3,6,8-trisulfonaphthalen-1-yl)amino]methyl]phenyl]amino]cyclobuten-1-yl]amino]ethylamino]-9-oxidanylidene-nonoxy]-2-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-3-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxy-4-oxidanyl-6-[(1R,2S)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid

Systemtic Name:	(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-[[2,4-bis(oxidanylidene)-1H-pyrimidin-6-yl]carbonylamino]-6-[9-[2-[[3,4-bis(oxidanylidene)-2-[[3-[[(3,6,8-trisulfonaphthalen-1-yl)amino]methyl]phenyl]amino]cyclobuten-1-yl]amino]ethylamino]-9-oxidanylidene-nonoxy]-2-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-3-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxy-4-oxidanyl-6-[(1R,2S)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid
Openeye Name:	(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-6-[9-[2-[[3,4-dioxo-2-[3-[[(3,6,8-trisulfo-1-naphthyl)amino]methyl]anilino]cyclobuten-1-yl]amino]ethylamino]-9-oxo-nonoxy]-2-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid
CAS Name:	(2S,4S,5R,6R)-5-acetamido-2-[[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-[[(2,4-dioxo-1H-pyrimidin-6-yl)-oxomethyl]amino]-6-[9-[2-[[3,4-dioxo-2-[3-[[(3,6,8-trisulfo-1-naphthalenyl)amino]methyl]anilino]-1-cyclobutenyl]amino]ethylamino]-9-oxononoxy]-2-(hydroxymethyl)-4-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-3-oxanyl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-4-hydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]-2-oxanecarboxylic acid
IUPAC Name:	(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-6-[9-[2-[[3,4-dioxo-2-[3-[[(3,6,8-trisulfonaphthalen-1-yl)amino]methyl]anilino]cyclobuten-1-yl]amino]ethylamino]-9-oxononoxy]-2-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Traditional Name:	(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-[(2,4-diketo-1H-pyrimidine-6-carbonyl)amino]-6-[9-[2-[[3,4-diketo-2-[3-[[(3,6,8-trisulfo-1-naphthyl)amino]methyl]anilino]cyclobuten-1-yl]amino]ethylamino]-9-keto-nonoxy]-2-methylol-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-3,5-dihydroxy-6-methylol-tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid
Formula:	C₆₆H₈₈N₈O₃₇S₃
MolecularWeight:	1681.63132

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)OC4(CC(C(C(O4)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)CO)OCCCCCCCCC(=O)NCCNC5=C(C(=O)C5=O)NC6=CC=CC(=C6)CNC7=C8C(=CC(=C7)S(=O)(=O)O)C=C(C=C8S(=O)(=O)O)S(=O)(=O)O)NC(=O)C9=CC(=O)NC(=O)N9)O)O)O

Isomeric SMILES

C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)OCCCCCCCCC(=O)NCCNC5=C(C(=O)C5=O)NC6=CC=CC(=C6)CNC7=C8C(=CC(=C7)S(=O)(=O)O)C=C(C=C8S(=O)(=O)O)S(=O)(=O)O)NC(=O)C9=CC(=O)NC(=O)N9)O)O)O

InChI

InChI=1S/C66H88N8O37S3/c1-27-48(83)53(88)54(89)62(105-27)109-58-47(74-60(91)35-21-42(82)73-65(94)72-35)61(107-39(26-77)56(58)108-63-55(90)59(50(85)38(25-76)106-63)111-66(64(92)93)22-36(79)44(70-28(2)78)57(110-66)49(84)37(80)24-75)104-15-8-6-4-3-5-7-12-41(81)67-13-14-68-45-46(52(87)51(45)86)71-31-11-9-10-29(16-31)23-69-34-19-32(112(95,96)97)17-30-18-33(113(98,99)100)20-40(43(30)34)114(101,102)103/h9-11,16-21,27,36-39,44,47-50,53-59,61-63,68-69,71,75-77,79-80,83-85,88-90H,3-8,12-15,22-26H2,1-2H3,(H,67,81)(H,70,78)(H,74,91)(H,92,93)(H,95,96,97)(H,98,99,100)(H,101,102,103)(H2,72,73,82,94)/t27-,36+,37+,38-,39-,44-,47-,48+,49-,50+,53+,54-,55-,56-,57-,58-,59+,61-,62+,63+,66+/m1/s1

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