(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-[[(e)-oct-2-enoyl]amino]butanediamide

Structural Information

Molecular Formula

C₁₁₉H₁₅₅ClN₂₀O₃₉

SMILES

CCCCC/C=C/C(=O)N[C@@H](CC(=O)N)C(=O)NC1[C@@H](OC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC1=O)C2=CC=C(C=C2)O)CCCN)[C@@H](C)O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)[C@@H](C)O)CC5=CC=CC=C5)CCCN)C6=CC=C(C=C6)OC7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C(C)C)C9=CC=C(C=C9)O)CC(C)C)C)C1=CC(=C(C=C1)O)Cl)C(=O)N

InChI

InChI=1S/C119H155ClN20O39/c1-9-10-11-12-16-23-82(151)127-77(51-81(123)150)108(165)140-93-100(102(124)159)178-117(174)92(66-34-45-78(149)72(120)50-66)139-103(160)57(6)126-106(163)75(48-55(2)3)128-83(152)52-125-109(166)84(61-24-35-67(145)36-25-61)96(155)85(56(4)5)132-113(170)89(65-32-43-71(44-33-65)175-119-101(98(157)95(154)80(54-142)177-119)179-118-99(158)97(156)94(153)79(53-141)176-118)135-105(162)73(21-17-46-121)129-107(164)76(49-60-19-14-13-15-20-60)131-110(167)86(58(7)143)134-114(171)90(63-28-39-69(147)40-29-63)137-115(172)91(64-30-41-70(148)42-31-64)136-111(168)87(59(8)144)133-104(161)74(22-18-47-122)130-112(169)88(138-116(93)173)62-26-37-68(146)38-27-62/h13-16,19-20,23-45,50,55-59,73-77,79-80,84-95,97-101,118-119,141-149,153-154,156-158H,9-12,17-18,21-22,46-49,51-54,121-122H2,1-8H3,(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)/b23-16+/t57-,58-,59-,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

IKJLZRXQCDSPJV-DABVIEGGSA-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-[[(E)-oct-2-enoyl]amino]butanediamide

Related CIDs

• CID 16204768