(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-phenylacetyl)amino]butanediamide

Structural Information

Molecular Formula

C₁₁₉H₁₄₉ClN₂₀O₃₉

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)CC1=CC=CC=C1)C(=O)N)C1=CC(=C(C=C1)O)Cl

InChI

InChI=1S/C119H149ClN20O39/c1-54(2)46-75-106(163)126-56(5)103(160)139-92(66-32-43-78(149)72(120)49-66)117(174)178-100(102(124)159)93(140-108(165)77(50-81(123)150)127-82(151)48-60-18-12-9-13-19-60)116(173)138-88(62-24-35-68(146)36-25-62)112(169)130-74(21-15-45-122)104(161)133-87(58(7)144)111(168)136-91(64-28-39-70(148)40-29-64)115(172)137-90(63-26-37-69(147)38-27-63)114(171)134-86(57(6)143)110(167)131-76(47-59-16-10-8-11-17-59)107(164)129-73(20-14-44-121)105(162)135-89(113(170)132-85(55(3)4)96(155)84(61-22-33-67(145)34-23-61)109(166)125-51-83(152)128-75)65-30-41-71(42-31-65)175-119-101(98(157)95(154)80(53-142)177-119)179-118-99(158)97(156)94(153)79(52-141)176-118/h8-13,16-19,22-43,49,54-58,73-77,79-80,84-95,97-101,118-119,141-149,153-154,156-158H,14-15,20-21,44-48,50-53,121-122H2,1-7H3,(H2,123,150)(H2,124,159)(H,125,166)(H,126,163)(H,127,151)(H,128,152)(H,129,164)(H,130,169)(H,131,167)(H,132,170)(H,133,161)(H,134,171)(H,135,162)(H,136,168)(H,137,172)(H,138,173)(H,139,160)(H,140,165)/t56-,57-,58-,73-,74-,75+,76+,77+,79-,80-,84-,85-,86+,87-,88-,89+,90-,91+,92+,93?,94-,95-,97+,98+,99+,100-,101+,118-,119?/m1/s1

InChIKey

JOCDMDWDNICCAF-XJALHCEQSA-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-phenylacetyl)amino]butanediamide

Related CIDs

• CID 16204766