(2S,4S,5R,6S)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-6-[(2R,3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-sulfooxyphenyl)propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-[[(2S)-1-azanyl-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-4-oxidanylidene-butan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-

Systemtic Name: (2S,4S,5R,6S)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-6-[(2R,3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-sulfooxyphenyl)propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-[[(2S)-1-azanyl-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-4-oxidanylidene-butan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2- Openeye Name: (2S,4S,5R,6S)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-6-[(1R,2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-sulfooxyphenyl)propanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-3-[[(1S)-1-carbamoyl-4-hydroxy-4-oxo-butyl]amino]-1-methyl-3-oxo-propoxy]-3,4-dihydroxy-tetrahydropyran-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)tet CAS Name: (2S,4S,5R,6S)-5-acetamido-2-[[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-6-[(2R,3S)-3-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-1-oxo-3-(4-sulfooxyphenyl)propyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-4-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-4-[[(2S)-1-amino-5-hydroxy-1,5-dioxopentan-2-yl]amino]-4-oxobutan-2-yl]oxy-3,4-dihydroxy-2-oxanyl]methoxy]-4-hydroxy-2-(hydroxymethyl) IUPAC Name: (2S,4S,5R,6S)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-6-[(2R,3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-sulfooxyphenyl)propanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-4-[[(2S)-1-amino-5-hydroxy-1,5-dioxopentan-2-yl]amino]-4-oxobutan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5- Traditional Name: (2S,4S,5R,6S)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-6-[(1R,2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-sulfoxyphenyl)propanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]prolyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-3-[[(1S)-1-carbamoyl-4-hydroxy-4-keto-butyl]amino]-3-keto-1-methyl-propoxy]-3,4-dihydroxy-tetrahydropyran-2-yl]methoxy]-4-hydroxy-2-methylol-tetrahydropyran-3-yl]o Formula: C82H120N12O43S MolecularWeight: 1993.9498

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(C(C)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)NC(=O)C)C(=O)NC(CCC(=O)O)C(=O)N)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(CC(=O)O)NC(=O)C(CC7=CC=C(C=C7)OS(=O)(=O)O)NC(=O)C

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)OS(=O)(=O)O)NC(=O)C)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@@]7(C[C@@H]([C@H]([C@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)NC(=O)C

InChI

InChI=1S/C82H120N12O43S/c1-33(2)24-47(92-73(119)45(25-39-12-9-8-10-13-39)90-74(120)46(27-56(108)109)91-72(118)44(84-35(4)98)26-40-15-17-41(18-16-40)137-138(126,127)128)77(123)94-23-11-14-48(94)75(121)89-43(20-22-55(106)107)71(117)93-57(76(122)88-42(70(83)116)19-21-54(104)105)34(3)130-79-59(86-37(6)100)64(113)62(111)53(133-79)32-129-78-60(87-38(7)101)65(114)67(52(31-97)132-78)134-80-66(115)69(63(112)51(30-96)131-80)136-82(81(124)125)28-49(102)58(85-36(5)99)68(135-82)61(110)50(103)29-95/h8-10,12-13,15-18,33-34,42-53,57-69,78-80,95-97,102-103,110-115H,11,14,19-32H2,1-7H3,(H2,83,116)(H,84,98)(H,85,99)(H,86,100)(H,87,101)(H,88,122)(H,89,121)(H,90,120)(H,91,118)(H,92,119)(H,93,117)(H,104,105)(H,106,107)(H,108,109)(H,124,125)(H,126,127,128)/t34-,42+,43+,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,57+,58-,59-,60-,61-,62+,63+,64-,65-,66-,67-,68+,69+,78-,79+,80+,82+/m1/s1