(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-nitrophenyl)acetyl]amino]butanediamide

Structural Information

Molecular Formula

C₁₁₉H₁₄₈ClN₂₁O₄₁

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=C1[N+](=O)[O-])C(=O)N)C1=CC(=C(C=C1)O)Cl

InChI

InChI=1S/C119H148ClN21O41/c1-53(2)45-74-106(164)126-55(5)103(161)139-92(65-31-42-78(150)71(120)47-65)117(175)181-100(102(124)160)93(140-108(166)76(49-81(123)151)127-82(152)48-64-17-11-12-20-77(64)141(176)177)116(174)138-88(60-23-34-67(147)35-24-60)112(170)130-73(19-14-44-122)104(162)133-87(57(7)145)111(169)136-91(62-27-38-69(149)39-28-62)115(173)137-90(61-25-36-68(148)37-26-61)114(172)134-86(56(6)144)110(168)131-75(46-58-15-9-8-10-16-58)107(165)129-72(18-13-43-121)105(163)135-89(113(171)132-85(54(3)4)96(156)84(59-21-32-66(146)33-22-59)109(167)125-50-83(153)128-74)63-29-40-70(41-30-63)178-119-101(98(158)95(155)80(52-143)180-119)182-118-99(159)97(157)94(154)79(51-142)179-118/h8-12,15-17,20-42,47,53-57,72-76,79-80,84-95,97-101,118-119,142-150,154-155,157-159H,13-14,18-19,43-46,48-52,121-122H2,1-7H3,(H2,123,151)(H2,124,160)(H,125,167)(H,126,164)(H,127,152)(H,128,153)(H,129,165)(H,130,170)(H,131,168)(H,132,171)(H,133,162)(H,134,172)(H,135,163)(H,136,169)(H,137,173)(H,138,174)(H,139,161)(H,140,166)/t55-,56-,57-,72-,73-,74+,75+,76+,79-,80-,84-,85-,86+,87-,88-,89+,90-,91+,92+,93?,94-,95-,97+,98+,99+,100-,101+,118-,119?/m1/s1

InChIKey

LDVNCOHDKRVSKN-MGKZHVNHSA-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-nitrophenyl)acetyl]amino]butanediamide

Related CIDs

• CID 16204777