(3R)-3-[(2S)-2-[[(2S,3R)-2-[2-[[(2S,3R)-5-azanyl-2-[[(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2S,3R)-3-oxidanyl-2-(3-oxidanylpentanoylamino)butanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-5-oxidanylidene-pentanoyl]amino]ethanoylamino]-3-oxidanyl-butanoyl]amino]-5-[[(2S)-2,5-bis(azanyl)pentanoyl]amino]pentanoyl]oxyhexadecanoic

Systemtic Name: (3R)-3-[(2S)-2-[[(2S,3R)-2-[2-[[(2S,3R)-5-azanyl-2-[[(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2S,3R)-3-oxidanyl-2-(3-oxidanylpentanoylamino)butanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-5-oxidanylidene-pentanoyl]amino]ethanoylamino]-3-oxidanyl-butanoyl]amino]-5-[[(2S)-2,5-bis(azanyl)pentanoyl]amino]pentanoyl]oxyhexadecanoic Openeye Name: (3R)-3-[(2S)-2-[[(2S,3R)-2-[[2-[[(2S,3R)-5-amino-3-hydroxy-2-[[(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-(3-hydroxypentanoylamino)butanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-5-[[(2S)-2,5-diaminopentanoyl]amino]pentanoyl]oxyhexadecanoic acid hydrochloride CAS Name: (3R)-3-[(2S)-2-[[(2S,3R)-2-[[2-[[(2S,3R)-5-amino-3-hydroxy-2-[[[(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[(3-hydroxy-1-oxopentyl)amino]-1-oxobutyl]amino]-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxobutyl]amino]-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-1,5-dioxopentyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxobutyl]amino]-5-[[(2S)-2,5-diamino-1-oxopentyl]amino]-1-oxope IUPAC Name: (3R)-3-[(2S)-2-[[(2S,3R)-2-[[2-[[(2S,3R)-5-amino-3-hydroxy-2-[[(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-(3-hydroxypentanoylamino)butanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-2,5-diaminopentanoyl]amino]pentanoyl]oxyhexadecanoic acid hydrochloride Traditional Name: (3R)-3-[(2S)-2-[[(2S,3R)-2-[[2-[[(2S,3R)-5-amino-3-hydroxy-2-[[(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-(3-hydroxypentanoylamino)butanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]prolyl]amino]butanoyl]amino]butanoyl]prolyl]amino]-5-keto-pentanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-5-[[(2S)-2,5-diaminopentanoyl]amino]pentanoyl]oxypalmitic acid hydrochloride Formula: C81H137ClN16O25 MolecularWeight: 1770.49968

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCC(CC(=O)O)OC(=O)C(CCCNC(=O)C(CCCN)N)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(C(CC(=O)N)O)NC(=O)C1CCCN1C(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)CC(CC)O.Cl

Isomeric SMILES

CCCCCCCCCCCCC[C@H](CC(=O)O)OC(=O)[C@H](CCCNC(=O)[C@H](CCCN)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H]([C@@H](CC(=O)N)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CC(CC)O.Cl

InChI

InChI=1S/C81H136N16O25.ClH/c1-10-12-13-14-15-16-17-18-19-20-21-26-53(41-63(108)109)122-81(121)55(28-23-36-85-71(111)54(83)27-22-35-82)88-77(117)66(47(7)99)91-62(107)43-86-75(115)69(59(104)42-60(84)105)95-74(114)58-30-25-38-97(58)80(120)68(49(9)101)94-78(118)67(48(8)100)93-73(113)57-29-24-37-96(57)79(119)64(44(3)4)92-72(112)56(39-50-31-33-52(103)34-32-50)89-70(110)45(5)87-76(116)65(46(6)98)90-61(106)40-51(102)11-2;/h31-34,44-49,51,53-59,64-69,98-104H,10-30,35-43,82-83H2,1-9H3,(H2,84,105)(H,85,111)(H,86,115)(H,87,116)(H,88,117)(H,89,110)(H,90,106)(H,91,107)(H,92,112)(H,93,113)(H,94,118)(H,95,114)(H,108,109);1H/t45-,46-,47-,48-,49-,51?,53-,54+,55+,56+,57+,58+,59-,64+,65+,66+,67+,68+,69+;/m1./s1