General Information of the Compound
| Compound ID |
CP0911730
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| Compound Name |
(3S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,40S,44S,47S,53S,56S,59S,62S,65S,68S,71S,74S,78S,81S,84S,87S,90S,93S,96S,99S,102S)-71-((1H-indol-3-yl)methyl)-3-((S)-2-acetamido-4-methylpentanamido)-33,62,90-tris(5-acetamidopentyl)-102-(3-amino-3-oxopropyl)-18,30,59,84,87,93-hexakis(4-aminobutyl)-36-sec-butyl-56-butyl-9,15,47,96,99-pentakis(2-carboxyethyl)-12,24,81-tris(3-guanidinopropyl)-68-((R)-1-hydroxyethyl)-65,74-bis(hydroxymethyl)-21-isopropyl-27,40,44,78-tetramethyl-53-(2-(methylthio)ethyl)-4,7,10,13,16,19,22,25,28,31,34,37,41,45,48,51,54,57,60,63,66,69,72,75,79,82,85,88,91,94,97,100,103-tritriacontaoxo-5,8,11,14,17,20,23,26,29,32,35,38,42,46,49,52,55,58,61,64,67,70,73,76,80,83,86,89,92,95,98,101-dotriacontaazaicosahectane-1,120-dicarboxylic acid
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| Structure |
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| Formula |
C204H354N54O56S
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| Molecular Weight |
4491.465
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCCNC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCCNC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)CCCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O
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| InChI |
InChI=1S/C204H354N54O56S/c1-18-20-63-133(238-193(306)152(93-106-315-17)233-160(269)114-228-175(288)146(80-87-162(272)273)236-173(286)121(9)110-225-171(284)120(8)109-227-199(312)169(119(7)19-2)257-195(308)141(67-39-36-58-102-220-127(15)264)245-180(293)134(68-44-50-94-205)237-174(287)123(11)230-178(291)143(74-59-103-221-202(212)213)252-200(313)168(118(5)6)256-194(307)142(73-49-55-99-210)246-191(304)150(84-91-166(280)281)250-187(300)145(76-61-105-223-204(216)217)247-189(302)148(82-89-164(276)277)232-159(268)113-229-176(289)147(81-88-163(274)275)248-196(309)153(107-117(3)4)231-128(16)265)179(292)241-137(69-45-51-95-206)183(296)240-136(66-38-35-57-101-219-126(14)263)188(301)255-156(116-260)198(311)258-170(124(12)261)201(314)253-154(108-129-112-224-131-64-43-42-62-130(129)131)197(310)254-155(115-259)177(290)226-111-122(10)172(285)235-144(75-60-104-222-203(214)215)186(299)244-139(71-47-53-97-208)184(297)242-138(70-46-52-96-207)182(295)239-135(65-37-34-56-100-218-125(13)262)181(294)243-140(72-48-54-98-209)185(298)249-151(85-92-167(282)283)192(305)251-149(83-90-165(278)279)190(303)234-132(79-86-158(211)267)157(266)77-40-32-30-28-26-24-22-21-23-25-27-29-31-33-41-78-161(270)271/h42-43,62,64,112,117-124,132-156,168-170,224,259-261H,18-41,44-61,63,65-111,113-116,205-210H2,1-17H3,(H2,211,267)(H,218,262)(H,219,263)(H,220,264)(H,225,284)(H,226,290)(H,227,312)(H,228,288)(H,229,289)(H,230,291)(H,231,265)(H,232,268)(H,233,269)(H,234,303)(H,235,285)(H,236,286)(H,237,287)(H,238,306)(H,239,295)(H,240,296)(H,241,292)(H,242,297)(H,243,294)(H,244,299)(H,245,293)(H,246,304)(H,247,302)(H,248,309)(H,249,298)(H,250,300)(H,251,305)(H,252,313)(H,253,314)(H,254,310)(H,255,301)(H,256,307)(H,257,308)(H,258,311)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H4,212,213,221)(H4,214,215,222)(H4,216,217,223)/t119-,120-,121-,122-,123-,124+,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,168-,169-,170-/m0/s1
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| InChIKey |
IAXZVGLVQFXVIH-HZHQGGNBSA-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