General Information of the Compound
| Compound ID |
CP0203112
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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)-10,75,87-tris(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]-4,54,69-tris(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-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-51-(naphthalen-1-ylmethyl)-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 |
C176H273N53O48S7
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| Molecular Weight |
4123.912
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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](CC(C)C)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](Cc3cccc4ccccc34)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/C176H273N53O48S7/c1-13-88(5)133-166(270)212-118(73-132(241)242)156(260)227-138(94(11)237)170(274)225-134(89(6)14-2)171(275)229-65-34-50-129(229)165(269)205-106(46-25-28-60-179)146(250)214-120(77-231)157(261)200-109(49-33-64-194-176(188)189)147(251)218-127-84-282-281-82-125-162(266)202-108(48-32-63-193-175(186)187)145(249)210-116(71-99-41-29-40-98-39-21-22-42-102(98)99)155(259)226-137(93(10)236)169(273)221-123(141(245)195-75-131(240)223-135(91(8)234)168(272)222-128(172(276)277)85-284-283-83-126(163(267)224-133)220-160(264)119(76-230)213-140(244)103(180)43-30-61-191-173(182)183)80-279-280-81-124(217-148(252)110(55-56-130(181)239)203-151(255)113(68-95-35-17-15-18-36-95)206-139(243)90(7)197-167(271)136(92(9)235)228-164(127)268)161(265)201-105(45-24-27-59-178)143(247)211-117(72-100-74-190-86-196-100)154(258)216-121(78-232)158(262)204-111(57-66-278-12)149(253)198-104(44-23-26-58-177)142(246)208-115(70-97-51-53-101(238)54-52-97)152(256)199-107(47-31-62-192-174(184)185)144(248)207-112(67-87(3)4)150(254)215-122(79-233)159(263)209-114(153(257)219-125)69-96-37-19-16-20-38-96/h15-22,29,35-42,51-54,74,86-94,103-129,133-138,230-238H,13-14,23-28,30-34,43-50,55-73,75-85,177-180H2,1-12H3,(H2,181,239)(H,190,196)(H,195,245)(H,197,271)(H,198,253)(H,199,256)(H,200,261)(H,201,265)(H,202,266)(H,203,255)(H,204,262)(H,205,269)(H,206,243)(H,207,248)(H,208,246)(H,209,263)(H,210,249)(H,211,247)(H,212,270)(H,213,244)(H,214,250)(H,215,254)(H,216,258)(H,217,252)(H,218,251)(H,219,257)(H,220,264)(H,221,273)(H,222,272)(H,223,240)(H,224,267)(H,225,274)(H,226,259)(H,227,260)(H,228,268)(H,241,242)(H,276,277)(H4,182,183,191)(H4,184,185,192)(H4,186,187,193)(H4,188,189,194)/t88-,89-,90-,91+,92+,93+,94+,103-,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-,133-,134-,135-,136-,137-,138-/m0/s1
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| InChIKey |
JUNDLAPHTHBRCO-XDXOSUIPSA-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