(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-[[(2z,4e)-hepta-2,4-dienoyl]amino]butanediamide

Structural Information

Molecular Formula

C₁₁₈H₁₅₁ClN₂₀O₃₉

SMILES

CC/C=C/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/C118H151ClN20O39/c1-9-10-11-15-22-81(150)126-76(50-80(122)149)107(164)139-92-99(101(123)158)177-116(173)91(65-33-44-77(148)71(119)49-65)138-102(159)56(6)125-105(162)74(47-54(2)3)127-82(151)51-124-108(165)83(60-23-34-66(144)35-24-60)95(154)84(55(4)5)131-112(169)88(64-31-42-70(43-32-64)174-118-100(97(156)94(153)79(53-141)176-118)178-117-98(157)96(155)93(152)78(52-140)175-117)134-104(161)72(20-16-45-120)128-106(163)75(48-59-18-13-12-14-19-59)130-109(166)85(57(7)142)133-113(170)89(62-27-38-68(146)39-28-62)136-114(171)90(63-29-40-69(147)41-30-63)135-110(167)86(58(8)143)132-103(160)73(21-17-46-121)129-111(168)87(137-115(92)172)61-25-36-67(145)37-26-61/h10-15,18-19,22-44,49,54-58,72-76,78-79,83-94,96-100,117-118,140-148,152-153,155-157H,9,16-17,20-21,45-48,50-53,120-121H2,1-8H3,(H2,122,149)(H2,123,158)(H,124,165)(H,125,162)(H,126,150)(H,127,151)(H,128,163)(H,129,168)(H,130,166)(H,131,169)(H,132,160)(H,133,170)(H,134,161)(H,135,167)(H,136,171)(H,137,172)(H,138,159)(H,139,164)/b11-10+,22-15-/t56-,57-,58-,72-,73-,74+,75+,76+,78-,79-,83-,84-,85+,86-,87-,88+,89-,90+,91+,92?,93-,94-,96+,97+,98+,99-,100+,117-,118?/m1/s1

InChIKey

HLQPRCJGKABBEE-CEDHLGEHSA-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-[[(2Z,4E)-hepta-2,4-dienoyl]amino]butanediamide

Related CIDs

• CID 16204769