General Information of the Compound
| Compound ID |
CP0955695
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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-dotriacontaazaoctadecahectane-1,118-dicarboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C202H350N54O56S
|
||||||||||||||||||
| Molecular Weight |
4463.411
|
||||||||||||||||||
| 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)CCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C202H350N54O56S/c1-18-20-61-131(236-191(304)150(91-104-313-17)231-158(267)112-226-173(286)144(78-85-160(270)271)234-171(284)119(9)108-223-169(282)118(8)107-225-197(310)167(117(7)19-2)255-193(306)139(65-37-34-56-100-218-125(15)262)243-178(291)132(66-42-48-92-203)235-172(285)121(11)228-176(289)141(72-57-101-219-200(210)211)250-198(311)166(116(5)6)254-192(305)140(71-47-53-97-208)244-189(302)148(82-89-164(278)279)248-185(298)143(74-59-103-221-202(214)215)245-187(300)146(80-87-162(274)275)230-157(266)111-227-174(287)145(79-86-161(272)273)246-194(307)151(105-115(3)4)229-126(16)263)177(290)239-135(67-43-49-93-204)181(294)238-134(64-36-33-55-99-217-124(14)261)186(299)253-154(114-258)196(309)256-168(122(12)259)199(312)251-152(106-127-110-222-129-62-41-40-60-128(127)129)195(308)252-153(113-257)175(288)224-109-120(10)170(283)233-142(73-58-102-220-201(212)213)184(297)242-137(69-45-51-95-206)182(295)240-136(68-44-50-94-205)180(293)237-133(63-35-32-54-98-216-123(13)260)179(292)241-138(70-46-52-96-207)183(296)247-149(83-90-165(280)281)190(303)249-147(81-88-163(276)277)188(301)232-130(77-84-156(209)265)155(264)75-38-30-28-26-24-22-21-23-25-27-29-31-39-76-159(268)269/h40-41,60,62,110,115-122,130-154,166-168,222,257-259H,18-39,42-59,61,63-109,111-114,203-208H2,1-17H3,(H2,209,265)(H,216,260)(H,217,261)(H,218,262)(H,223,282)(H,224,288)(H,225,310)(H,226,286)(H,227,287)(H,228,289)(H,229,263)(H,230,266)(H,231,267)(H,232,301)(H,233,283)(H,234,284)(H,235,285)(H,236,304)(H,237,293)(H,238,294)(H,239,290)(H,240,295)(H,241,292)(H,242,297)(H,243,291)(H,244,302)(H,245,300)(H,246,307)(H,247,296)(H,248,298)(H,249,303)(H,250,311)(H,251,312)(H,252,308)(H,253,299)(H,254,305)(H,255,306)(H,256,309)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H4,210,211,219)(H4,212,213,220)(H4,214,215,221)/t117-,118-,119-,120-,121-,122+,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,166-,167-,168-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
MJANBUAPJMXTOX-ASSMQQEDSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound