(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-(2-methylphenyl)acetyl]amino]butanediamide

Structural Information

Molecular Formula

C₁₂₀H₁₅₁ClN₂₀O₃₉

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)CC1=CC=CC=C1C)C(=O)N)C1=CC(=C(C=C1)O)Cl

InChI

InChI=1S/C120H151ClN20O39/c1-54(2)46-76-107(164)127-57(6)104(161)140-93(67-32-43-79(150)73(121)48-67)118(175)179-101(103(125)160)94(141-109(166)78(50-82(124)151)128-83(152)49-66-19-13-12-16-56(66)5)117(174)139-89(62-24-35-69(147)36-25-62)113(170)131-75(21-15-45-123)105(162)134-88(59(8)145)112(169)137-92(64-28-39-71(149)40-29-64)116(173)138-91(63-26-37-70(148)38-27-63)115(172)135-87(58(7)144)111(168)132-77(47-60-17-10-9-11-18-60)108(165)130-74(20-14-44-122)106(163)136-90(114(171)133-86(55(3)4)97(156)85(61-22-33-68(146)34-23-61)110(167)126-51-84(153)129-76)65-30-41-72(42-31-65)176-120-102(99(158)96(155)81(53-143)178-120)180-119-100(159)98(157)95(154)80(52-142)177-119/h9-13,16-19,22-43,48,54-55,57-59,74-78,80-81,85-96,98-102,119-120,142-150,154-155,157-159H,14-15,20-21,44-47,49-53,122-123H2,1-8H3,(H2,124,151)(H2,125,160)(H,126,167)(H,127,164)(H,128,152)(H,129,153)(H,130,165)(H,131,170)(H,132,168)(H,133,171)(H,134,162)(H,135,172)(H,136,163)(H,137,169)(H,138,173)(H,139,174)(H,140,161)(H,141,166)/t57-,58-,59-,74-,75-,76+,77+,78+,80-,81-,85-,86-,87+,88-,89-,90+,91-,92+,93+,94?,95-,96-,98+,99+,100+,101-,102+,119-,120?/m1/s1

InChIKey

TWTHTPRHPTYEJZ-UDYXRUOFSA-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-(2-methylphenyl)acetyl]amino]butanediamide

Related CIDs

• CID 16204771