(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-naphthalen-1-ylacetyl)amino]butanediamide

Structural Information

Molecular Formula

C₁₂₃H₁₅₁ClN₂₀O₃₉

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=CC2=CC=CC=C21)C(=O)N)C1=CC(=C(C=C1)O)Cl

InChI

InChI=1S/C123H151ClN20O39/c1-56(2)48-79-110(167)130-58(5)107(164)143-96(69-34-45-82(153)76(124)50-69)121(178)182-104(106(128)163)97(144-112(169)81(52-85(127)154)131-86(155)51-68-20-13-19-62-18-11-12-21-75(62)68)120(177)142-92(64-26-37-71(150)38-27-64)116(173)134-78(23-15-47-126)108(165)137-91(60(7)148)115(172)140-95(66-30-41-73(152)42-31-66)119(176)141-94(65-28-39-72(151)40-29-65)118(175)138-90(59(6)147)114(171)135-80(49-61-16-9-8-10-17-61)111(168)133-77(22-14-46-125)109(166)139-93(117(174)136-89(57(3)4)100(159)88(63-24-35-70(149)36-25-63)113(170)129-53-87(156)132-79)67-32-43-74(44-33-67)179-123-105(102(161)99(158)84(55-146)181-123)183-122-103(162)101(160)98(157)83(54-145)180-122/h8-13,16-21,24-45,50,56-60,77-81,83-84,88-99,101-105,122-123,145-153,157-158,160-162H,14-15,22-23,46-49,51-55,125-126H2,1-7H3,(H2,127,154)(H2,128,163)(H,129,170)(H,130,167)(H,131,155)(H,132,156)(H,133,168)(H,134,173)(H,135,171)(H,136,174)(H,137,165)(H,138,175)(H,139,166)(H,140,172)(H,141,176)(H,142,177)(H,143,164)(H,144,169)/t58-,59-,60-,77-,78-,79+,80+,81+,83-,84-,88-,89-,90+,91-,92-,93+,94-,95+,96+,97?,98-,99-,101+,102+,103+,104-,105+,122-,123?/m1/s1

InChIKey

PUOAKMMADONUPA-XYRAQJFGSA-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-naphthalen-1-ylacetyl)amino]butanediamide

Related CIDs

• CID 16204765