(2s)-n-[(3s,6r,9s,15r,17r,20s,23r,26s,29s,32r,35s,38r,41r,44r,48r)-23,41-bis(3-aminopropyl)-26-benzyl-48-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-20-[4-[(3s,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-29,38-bis[(1r)-1-hydroxyethyl]-15,32,35,44-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,16,19,22,25,28,31,34,37,40,43,46-hexadecaoxo-17-propan-2-yl-1-oxa-4,7,10,13,18,21,24,27,30,33,36,39,42,45-tetradecazacyclooctatetracont-47-yl]-2-[2-(2-methylphenyl)propanoylamino]butanediamide

Structural Information

Molecular Formula

C₁₂₁H₁₅₃ClN₂₀O₃₉

SMILES

C[C@@H]1C(=O)N[C@H](C(=O)O[C@H](C(C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1)CC(C)C)C2=CC=C(C=C2)O)C(C)C)C3=CC=C(C=C3)OC4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CCCN)CC6=CC=CC=C6)[C@@H](C)O)C7=CC=C(C=C7)O)C8=CC=C(C=C8)O)[C@@H](C)O)CCCN)C9=CC=C(C=C9)O)NC(=O)[C@H](CC(=O)N)NC(=O)C(C)C1=CC=CC=C1C)C(=O)N)C1=CC(=C(C=C1)O)Cl

InChI

InChI=1S/C121H153ClN20O39/c1-54(2)47-77-108(165)128-58(7)105(162)141-93(67-33-44-80(151)74(122)49-67)119(176)180-101(103(126)160)94(142-110(167)79(50-83(125)152)132-104(161)57(6)73-20-14-13-17-56(73)5)118(175)140-89(63-25-36-69(148)37-26-63)114(171)131-76(22-16-46-124)106(163)135-88(60(9)146)113(170)138-92(65-29-40-71(150)41-30-65)117(174)139-91(64-27-38-70(149)39-28-64)116(173)136-87(59(8)145)112(169)133-78(48-61-18-11-10-12-19-61)109(166)130-75(21-15-45-123)107(164)137-90(115(172)134-86(55(3)4)97(156)85(62-23-34-68(147)35-24-62)111(168)127-51-84(153)129-77)66-31-42-72(43-32-66)177-121-102(99(158)96(155)82(53-144)179-121)181-120-100(159)98(157)95(154)81(52-143)178-120/h10-14,17-20,23-44,49,54-55,57-60,75-79,81-82,85-96,98-102,120-121,143-151,154-155,157-159H,15-16,21-22,45-48,50-53,123-124H2,1-9H3,(H2,125,152)(H2,126,160)(H,127,168)(H,128,165)(H,129,153)(H,130,166)(H,131,171)(H,132,161)(H,133,169)(H,134,172)(H,135,163)(H,136,173)(H,137,164)(H,138,170)(H,139,174)(H,140,175)(H,141,162)(H,142,167)/t57?,58-,59-,60-,75-,76-,77+,78+,79+,81-,82-,85-,86-,87+,88-,89-,90+,91-,92+,93+,94?,95-,96-,98+,99+,100+,101-,102+,120-,121?/m1/s1

InChIKey

GHFYUTPCEZMWQU-GIRCHNFUSA-N

Compound name

(2S)-N-[(3S,6R,9S,15R,17R,20S,23R,26S,29S,32R,35S,38R,41R,44R,48R)-23,41-bis(3-aminopropyl)-26-benzyl-48-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-20-[4-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-29,38-bis[(1R)-1-hydroxyethyl]-15,32,35,44-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,16,19,22,25,28,31,34,37,40,43,46-hexadecaoxo-17-propan-2-yl-1-oxa-4,7,10,13,18,21,24,27,30,33,36,39,42,45-tetradecazacyclooctatetracont-47-yl]-2-[2-(2-methylphenyl)propanoylamino]butanediamide

Related CIDs

• CID 16204773