(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-methylbenzoyl)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)C1=CC=CC=C1C)C(=O)N)C1=CC(=C(C=C1)O)Cl

InChI

InChI=1S/C119H149ClN20O39/c1-53(2)46-75-106(163)126-56(6)102(159)139-91(65-32-43-78(149)72(120)48-65)117(174)178-99(101(124)158)92(140-108(165)77(49-81(123)150)130-103(160)71-19-13-12-16-55(71)5)116(173)138-87(61-24-35-67(146)36-25-61)112(169)129-74(21-15-45-122)104(161)133-86(58(8)144)111(168)136-90(63-28-39-69(148)40-29-63)115(172)137-89(62-26-37-68(147)38-27-62)114(171)134-85(57(7)143)110(167)131-76(47-59-17-10-9-11-18-59)107(164)128-73(20-14-44-121)105(162)135-88(113(170)132-84(54(3)4)95(154)83(60-22-33-66(145)34-23-60)109(166)125-50-82(151)127-75)64-30-41-70(42-31-64)175-119-100(97(156)94(153)80(52-142)177-119)179-118-98(157)96(155)93(152)79(51-141)176-118/h9-13,16-19,22-43,48,53-54,56-58,73-77,79-80,83-94,96-100,118-119,141-149,152-153,155-157H,14-15,20-21,44-47,49-52,121-122H2,1-8H3,(H2,123,150)(H2,124,158)(H,125,166)(H,126,163)(H,127,151)(H,128,164)(H,129,169)(H,130,160)(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,139,159)(H,140,165)/t56-,57-,58-,73-,74-,75+,76+,77+,79-,80-,83-,84-,85+,86-,87-,88+,89-,90+,91+,92?,93-,94-,96+,97+,98+,99-,100+,118-,119?/m1/s1

InChIKey

GFJYRNPYTGJFBF-JNXSMFFKSA-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-methylbenzoyl)amino]butanediamide

Related CIDs

• CID 16204770