(2S)-2-[[(4S)-4-[[(2S)-2-[[(2S)-2-[(3S,4R,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1,5,6-tris(oxidanyl)hexan-3-yl]oxypropanoyl]amino]propanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoyl]amino]-6-[[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]propanoyl]amino]hexanoic acid

Systemtic Name: (2S)-2-[[(4S)-4-[[(2S)-2-[[(2S)-2-[(3S,4R,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1,5,6-tris(oxidanyl)hexan-3-yl]oxypropanoyl]amino]propanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoyl]amino]-6-[[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]propanoyl]amino]hexanoic acid Openeye Name: (2S)-2-[[(4S)-4-[[(2S)-2-[[(2S)-2-[(1S,2R,3R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1-(1-acetamido-2-hydroxy-ethyl)-3,4-dihydroxy-butoxy]propanoyl]amino]propanoyl]amino]-5-amino-5-oxo-pentanoyl]amino]-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]hexanoic acid CAS Name: (2S)-2-[[(4S)-4-[[(2S)-2-[[(2S)-2-[(3S,4R,5R)-2-acetamido-4-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1,5,6-trihydroxyhexan-3-yl]oxy-1-oxopropyl]amino]-1-oxopropyl]amino]-5-amino-1,5-dioxopentyl]amino]-6-[[(2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-1-oxopropyl]amino]hexanoic acid IUPAC Name: (2S)-2-[[(4S)-4-[[(2S)-2-[[(2S)-2-[(3S,4R,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6-trihydroxyhexan-3-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]hexanoic acid Traditional Name: (2S)-2-[[(4S)-4-[[(2S)-2-[[(2S)-2-[(1S,2R,3R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1-(1-acetamido-2-hydroxy-ethyl)-3,4-dihydroxy-butoxy]propanoyl]amino]propanoyl]amino]-5-amino-5-keto-pentanoyl]amino]-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]hexanoic acid Formula: C39H69N9O19 MolecularWeight: 968.01406

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(C)C(=O)NCCCCC(C(=O)O)NC(=O)CCC(C(=O)N)NC(=O)C(C)NC(=O)C(C)OC(C(CO)NC(=O)C)C(C(CO)O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](C)C(=O)NCCCC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](C)O[C@H]([C@@H]([C@@H](CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)C(CO)NC(=O)C)N

InChI

InChI=1S/C39H69N9O19/c1-16(40)34(59)43-17(2)35(60)42-12-8-7-9-23(38(63)64)47-27(55)11-10-22(33(41)58)48-36(61)18(3)44-37(62)19(4)65-31(24(13-49)45-20(5)52)32(25(54)14-50)67-39-28(46-21(6)53)30(57)29(56)26(15-51)66-39/h16-19,22-26,28-32,39,49-51,54,56-57H,7-15,40H2,1-6H3,(H2,41,58)(H,42,60)(H,43,59)(H,44,62)(H,45,52)(H,46,53)(H,47,55)(H,48,61)(H,63,64)/t16-,17-,18-,19-,22-,23-,24?,25+,26+,28+,29+,30+,31-,32+,39-/m0/s1