(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)-hex-2-enoyl]amino]butanediamide

Structural Information

Molecular Formula

C₁₁₇H₁₅₁ClN₂₀O₃₉

SMILES

CCC/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/C117H151ClN20O39/c1-9-10-12-21-80(149)125-75(49-79(121)148)106(163)138-91-98(100(122)157)176-115(172)90(64-32-43-76(147)70(118)48-64)137-101(158)55(6)124-104(161)73(46-53(2)3)126-81(150)50-123-107(164)82(59-22-33-65(143)34-23-59)94(153)83(54(4)5)130-111(168)87(63-30-41-69(42-31-63)173-117-99(96(155)93(152)78(52-140)175-117)177-116-97(156)95(154)92(151)77(51-139)174-116)133-103(160)71(19-15-44-119)127-105(162)74(47-58-17-13-11-14-18-58)129-108(165)84(56(7)141)132-112(169)88(61-26-37-67(145)38-27-61)135-113(170)89(62-28-39-68(146)40-29-62)134-109(166)85(57(8)142)131-102(159)72(20-16-45-120)128-110(167)86(136-114(91)171)60-24-35-66(144)36-25-60/h11-14,17-18,21-43,48,53-57,71-75,77-78,82-93,95-99,116-117,139-147,151-152,154-156H,9-10,15-16,19-20,44-47,49-52,119-120H2,1-8H3,(H2,121,148)(H2,122,157)(H,123,164)(H,124,161)(H,125,149)(H,126,150)(H,127,162)(H,128,167)(H,129,165)(H,130,168)(H,131,159)(H,132,169)(H,133,160)(H,134,166)(H,135,170)(H,136,171)(H,137,158)(H,138,163)/b21-12+/t55-,56-,57-,71-,72-,73+,74+,75+,77-,78-,82-,83-,84+,85-,86-,87+,88-,89+,90+,91?,92-,93-,95+,96+,97+,98-,99+,116-,117?/m1/s1

InChIKey

RCJVWTCQKKRTAK-PGPUEBMXSA-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)-hex-2-enoyl]amino]butanediamide

Related CIDs

• CID 16204767