(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoic acid; (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-14-ethyl-7-methoxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,1

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoic acid; (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-14-ethyl-7-methoxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,1 Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoic acid; (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2 CAS Name: (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxohexyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxohexyl]amino]-1-oxo-3-phenylpropyl]amino]-3-phenylpropanoic acid; (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-14-ethyl-12,13-dihydroxy-4-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid; (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,1 Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propionic acid; (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2 Formula: C110H161N13O23 MolecularWeight: 2033.52864

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O.C1=CC=C(C=C1)CC(C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCCN)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CCCCN)C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CC6=CC=CC=C6)C(=O)O)NC(=O)C(CCCCN)N

Isomeric SMILES

CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)O)(C)O.C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)O)NC(=O)[C@H](CCCCN)N

InChI

InChI=1S/C72H92N12O10.C38H69NO13/c73-40-22-19-37-55(76)64(85)79-58(43-49-25-7-1-8-26-49)69(90)82-59(44-50-27-9-2-10-28-50)67(88)77-56(38-20-23-41-74)65(86)80-61(46-52-31-13-4-14-32-52)70(91)83-60(45-51-29-11-3-12-30-51)68(89)78-57(39-21-24-42-75)66(87)81-62(47-53-33-15-5-16-34-53)71(92)84-63(72(93)94)48-54-35-17-6-18-36-54;1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h1-18,25-36,55-63H,19-24,37-48,73-76H2,(H,77,88)(H,78,89)(H,79,85)(H,80,86)(H,81,87)(H,82,90)(H,83,91)(H,84,92)(H,93,94);19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t55-,56-,57-,58-,59-,60-,61-,62-,63-;19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m01/s1