Asp5354 chloride

Structural Information

Molecular Formula

C₁₃₅H₁₉₇N₄O₇₃

SMILES

CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCC(=O)NCCCO[C@@H]4[C@H]([C@@H]5O[C@@H]([C@H]4O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]1[C@@H]([C@H]([C@H](O5)[C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O)CO)O)/C=C/C1=C(/C(=C/C=C/2\C(C3=C(N2CCC(=O)NCCCO[C@@H]2[C@H]([C@H]4[C@H](O[C@@H]2O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@H](O[C@H](O4)[C@@H]([C@H]2O)O)CO)CO)CO)CO)CO)CO)CO)O)C=CC2=CC=CC=C23)(C)C)/CCC1)OC)C

InChI

InChI=1S/C135H196N4O73/c1-134(2)71(138(55-23-19-49-13-6-8-17-53(49)75(55)134)31-27-73(154)136-29-11-33-183-118-102(181)132-197-70(48-153)117(118)212-131-100(179)87(166)113(66(44-149)196-131)208-127-96(175)83(162)109(62(40-145)192-127)204-123-92(171)79(158)105(58(36-141)188-123)200-120-89(168)78(157)106(59(37-142)185-120)201-124-93(172)82(161)110(63(41-146)189-124)205-128-97(176)86(165)114(209-132)67(45-150)193-128)25-21-51-15-10-16-52(103(51)182-5)22-26-72-135(3,4)76-54-18-9-7-14-50(54)20-24-56(76)139(72)32-28-74(155)137-30-12-34-184-119-101(180)116-69(47-152)198-133(119)211-115-68(46-151)195-129(99(178)88(115)167)207-111-64(42-147)191-125(95(174)84(111)163)203-107-60(38-143)187-121(91(170)80(107)159)199-104-57(35-140)186-122(90(169)77(104)156)202-108-61(39-144)190-126(94(173)81(108)160)206-112-65(43-148)194-130(210-116)98(177)85(112)164/h6-9,13-14,17-26,57-70,77-102,104-133,140-153,156-181H,10-12,15-16,27-48H2,1-5H3,(H-,136,137,154,155)/p+1/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101+,102-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-/m1/s1

InChIKey

YTSRTYDSGUUGAS-ZKNIEEHQSA-O

Compound name

3-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-[3-oxo-3-[3-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26R,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-40-yl]oxy]propylamino]propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]-N-[3-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl]oxy]propyl]propanamide

Related CIDs

• CID 145996611
• CID 155929096