(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-ethylhexanoylamino)butanediamide

Structural Information

Molecular Formula

C₁₁₉H₁₅₇ClN₂₀O₃₉

SMILES

CCCCC(CC)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/C119H157ClN20O39/c1-10-12-20-60(11-2)103(160)130-77(50-81(123)150)108(165)140-92-99(101(124)158)178-117(174)91(66-33-44-78(149)72(120)49-66)139-102(159)56(7)126-106(163)75(47-54(3)4)127-82(151)51-125-109(166)83(61-23-34-67(145)35-24-61)95(154)84(55(5)6)132-113(170)88(65-31-42-71(43-32-65)175-119-100(97(156)94(153)80(53-142)177-119)179-118-98(157)96(155)93(152)79(52-141)176-118)135-105(162)73(21-16-45-121)128-107(164)76(48-59-18-14-13-15-19-59)131-110(167)85(57(8)143)134-114(171)89(63-27-38-69(147)39-28-63)137-115(172)90(64-29-40-70(148)41-30-64)136-111(168)86(58(9)144)133-104(161)74(22-17-46-122)129-112(169)87(138-116(92)173)62-25-36-68(146)37-26-62/h13-15,18-19,23-44,49,54-58,60,73-77,79-80,83-94,96-100,118-119,141-149,152-153,155-157H,10-12,16-17,20-22,45-48,50-53,121-122H2,1-9H3,(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-,60?,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

BJDPXVPUTIEJOA-XFCNWVDDSA-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-ethylhexanoylamino)butanediamide

Related CIDs

• CID 16204772