(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-[(4-phenylbenzoyl)amino]butanediamide

Structural Information

Molecular Formula

C₁₂₄H₁₅₁ClN₂₀O₃₉

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

InChI

InChI=1S/C124H151ClN20O39/c1-57(2)50-80-111(168)131-59(5)107(164)144-96(71-36-47-83(154)77(125)52-71)122(179)183-104(106(129)163)97(145-113(170)82(53-86(128)155)135-108(165)70-24-22-64(23-25-70)63-18-12-9-13-19-63)121(178)143-92(66-28-39-73(151)40-29-66)117(174)134-79(21-15-49-127)109(166)138-91(61(7)149)116(173)141-95(68-32-43-75(153)44-33-68)120(177)142-94(67-30-41-74(152)42-31-67)119(176)139-90(60(6)148)115(172)136-81(51-62-16-10-8-11-17-62)112(169)133-78(20-14-48-126)110(167)140-93(118(175)137-89(58(3)4)100(159)88(65-26-37-72(150)38-27-65)114(171)130-54-87(156)132-80)69-34-45-76(46-35-69)180-124-105(102(161)99(158)85(56-147)182-124)184-123-103(162)101(160)98(157)84(55-146)181-123/h8-13,16-19,22-47,52,57-61,78-82,84-85,88-99,101-105,123-124,146-154,157-158,160-162H,14-15,20-21,48-51,53-56,126-127H2,1-7H3,(H2,128,155)(H2,129,163)(H,130,171)(H,131,168)(H,132,156)(H,133,169)(H,134,174)(H,135,165)(H,136,172)(H,137,175)(H,138,166)(H,139,176)(H,140,167)(H,141,173)(H,142,177)(H,143,178)(H,144,164)(H,145,170)/t59-,60-,61-,78-,79-,80+,81+,82+,84-,85-,88-,89-,90+,91-,92-,93+,94-,95+,96+,97?,98-,99-,101+,102+,103+,104-,105+,123-,124?/m1/s1

InChIKey

YTJWOCQUOMYTHK-OKBZTRHISA-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-[(4-phenylbenzoyl)amino]butanediamide

Related CIDs

• CID 16204764