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(4S)-4-[[(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-[[(2S)-1-[[(2S)-1-[[(2R)-1-azanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-6-[2-[(E)-[(2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,3,5,6-tetrakis(oxidanyl)hexylidene]amino]oxyethanoylamino]-1-o

Systemtic Name:	(4S)-4-[[(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-[[(2S)-1-[[(2S)-1-[[(2R)-1-azanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-6-[2-[(E)-[(2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,3,5,6-tetrakis(oxidanyl)hexylidene]amino]oxyethanoylamino]-1-o
Openeye Name:	(4S)-4-[[(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-[[(1S)-1-[[(1S)-1-[[(1R)-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-4-hydroxy-4-oxo-butyl]carbamoyl]-5-[[2-[(E)-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexylidene]amino]oxyacetyl]amino]pentyl]amino]-5-oxo-pentanoic acid
CAS Name:	(4S)-4-[[[(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-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-mercapto-1-oxopropan-2-yl]amino]-5-hydroxy-1,5-dioxopentan-2-yl]amino]-1-oxo-6-[[1-oxo-2-[(E)-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]hexylidene]amino]oxyethyl]amino]hexan-2-yl]amino]-5-oxopent
IUPAC Name:	(4S)-4-[[(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-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-hydroxy-1,5-dioxopentan-2-yl]amino]-1-oxo-6-[[2-[(E)-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]hexan-2-yl]amino]-5-oxopentanoic acid
Traditional Name:	(4S)-4-[[(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-[[(1S)-1-[[(1S)-1-[[(1R)-2-amino-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-4-hydroxy-4-keto-butyl]carbamoyl]-5-[[2-[(E)-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexylidene]amino]oxyacetyl]amino]pentyl]amino]-5-keto-valeric acid
Formula:	C₆₈H₁₀₀N₁₂O₃₂S₂
MolecularWeight:	1661.7128

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCCCNC(=O)CON=CC(C(C(C(CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)O)NC(=O)C(CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)C

Isomeric SMILES

CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=O)CO/N=C/[C@@H]([C@H]([C@@H]([C@@H](CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)C

InChI

InChI=1S/C68H100N12O32S2/c1-33(2)24-44(78-64(102)42(25-35-10-5-4-6-11-35)76-65(103)43(27-53(91)92)77-63(101)41(72-34(3)83)26-36-14-16-37(17-15-36)112-114(106,107)108)67(105)80-23-9-13-46(80)66(104)75-40(19-21-52(89)90)61(99)73-38(60(98)74-39(18-20-51(87)88)62(100)79-45(32-113)59(69)97)12-7-8-22-70-50(86)31-109-71-28-47(84)54(93)58(48(85)29-81)111-68-57(96)56(95)55(94)49(30-82)110-68/h4-6,10-11,14-17,28,33,38-49,54-58,68,81-82,84-85,93-96,113H,7-9,12-13,18-27,29-32H2,1-3H3,(H2,69,97)(H,70,86)(H,72,83)(H,73,99)(H,74,98)(H,75,104)(H,76,103)(H,77,101)(H,78,102)(H,79,100)(H,87,88)(H,89,90)(H,91,92)(H,106,107,108)/b71-28+/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48+,49+,54+,55-,56-,57+,58+,68-/m0/s1