General Information of the Compound
| Compound ID |
CP0062636
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| Compound Name |
(1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,51,75,87-tetrakis(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,54,66,69-tetrakis(3-carbamimidamidopropyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-99-methyl-78-(2-methylsulfanylethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid
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| Structure |
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| Formula |
C169H275N57O48S7
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| Molecular Weight |
4097.879
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC1=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(N)=N
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| InChI |
InChI=1S/C169H275N57O48S7/c1-11-83(3)125-158(267)209-110(69-124(238)239)148(257)224-130(89(9)234)162(271)222-126(84(4)12-2)163(272)226-63-32-46-121(226)157(266)204-98(40-21-25-56-172)138(247)211-112(73-228)149(258)199-103(45-31-62-191-169(184)185)140(249)215-119-80-279-278-78-117-154(263)201-101(43-29-60-189-167(180)181)135(244)196-99(41-22-26-57-173)143(252)223-129(88(8)233)161(270)218-115(133(242)192-71-123(237)220-127(86(6)231)160(269)219-120(164(273)274)81-281-280-79-118(155(264)221-125)217-152(261)111(72-227)210-132(241)95(174)37-27-58-187-165(176)177)76-276-277-77-116(214-141(250)104(51-52-122(175)236)202-144(253)106(65-90-33-15-13-16-34-90)205-131(240)85(5)194-159(268)128(87(7)232)225-156(119)265)153(262)200-97(39-20-24-55-171)137(246)208-109(68-93-70-186-82-193-93)147(256)213-113(74-229)150(259)203-105(53-64-275-10)142(251)195-96(38-19-23-54-170)136(245)206-108(67-92-47-49-94(235)50-48-92)145(254)198-100(42-28-59-188-166(178)179)134(243)197-102(44-30-61-190-168(182)183)139(248)212-114(75-230)151(260)207-107(146(255)216-117)66-91-35-17-14-18-36-91/h13-18,33-36,47-50,70,82-89,95-121,125-130,227-235H,11-12,19-32,37-46,51-69,71-81,170-174H2,1-10H3,(H2,175,236)(H,186,193)(H,192,242)(H,194,268)(H,195,251)(H,196,244)(H,197,243)(H,198,254)(H,199,258)(H,200,262)(H,201,263)(H,202,253)(H,203,259)(H,204,266)(H,205,240)(H,206,245)(H,207,260)(H,208,246)(H,209,267)(H,210,241)(H,211,247)(H,212,248)(H,213,256)(H,214,250)(H,215,249)(H,216,255)(H,217,261)(H,218,270)(H,219,269)(H,220,237)(H,221,264)(H,222,271)(H,223,252)(H,224,257)(H,225,265)(H,238,239)(H,273,274)(H4,176,177,187)(H4,178,179,188)(H4,180,181,189)(H4,182,183,190)(H4,184,185,191)/t83-,84-,85-,86+,87+,88+,89+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,125-,126-,127-,128-,129-,130-/m0/s1
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| InChIKey |
GGOFNRIKKIHBMH-CHLCHINWSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound