General Information of the Compound
| Compound ID |
CP0946829
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| Compound Name |
(4S,7S,10S,13S,43S,46S,49S,52S,55S,59S,62S,65S,68S,71S,74S,77S,80S,86S,89S,93S,97S,100S,103S,106S,109S,112S,115S,118S,121S,124S,130S)-62-((1H-indol-3-yl)methyl)-130-((S)-2-acetamido-4-methylpentanamido)-43,71,100-tris(5-acetamidopentyl)-13,46,49,74,103,115-hexakis(4-aminobutyl)-97-sec-butyl-77-butyl-7,10,86,118,124-pentakis(2-carboxyethyl)-52,109,121-tris(3-guanidinopropyl)-65-((R)-1-hydroxyethyl)-59,68-bis(hydroxymethyl)-112-isopropyl-55,89,93,106-tetramethyl-80-(2-(methylthio)ethyl)-4-nonadecanoyl-6,9,12,15,24,33,42,45,48,51,54,58,61,64,67,70,73,76,79,82,85,88,92,96,99,102,105,108,111,114,117,120,123,126,129-pentatriacontaoxo-17,20,26,29,35,38-hexaoxa-5,8,11,14,23,32,41,44,47,50,53,57,60,63,66,69,72,75,78,81,84,87,91,95,98,101,104,107,110,113,116,119,122,125,128-pentatriacontaazatritriacontahectane-1,133-dioic acid
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| Structure |
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| Formula |
C222H388N56O64S
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| Molecular Weight |
4897.941
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| Canonical SMILES |
CCCCCCCCCCCCCCCCCCC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC)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@@H](C)O
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| InChI |
InChI=1S/C222H388N56O64S/c1-19-22-24-25-26-27-28-29-30-31-32-33-34-35-36-43-79-173(286)148(80-87-179(292)293)255-208(325)165(84-91-183(300)301)271-210(327)167(86-93-185(304)305)269-198(315)150(70-46-52-95-223)254-178(291)132-342-118-115-338-111-108-239-176(289)130-340-116-113-337-110-107-238-177(290)131-341-117-114-339-112-109-240-193(310)149(67-40-37-58-101-235-141(14)282)259-201(318)154(72-48-54-97-225)263-203(320)156(74-50-56-99-227)264-204(321)160(77-62-105-242-221(231)232)256-190(307)138(11)124-246-196(313)171(128-279)274-215(332)170(121-145-125-244-147-66-45-44-64-146(145)147)273-219(336)188(140(13)281)278-216(333)172(129-280)275-206(323)153(68-41-38-59-102-236-142(15)283)261-202(319)155(73-49-55-98-226)262-199(316)151(65-23-20-2)260-211(328)168(94-119-343-18)253-175(288)127-248-194(311)162(81-88-180(294)295)257-191(308)137(10)123-245-189(306)136(9)122-247-217(334)187(135(8)21-3)277-213(330)157(69-42-39-60-103-237-143(16)284)265-200(317)152(71-47-53-96-224)258-192(309)139(12)250-197(314)159(76-61-104-241-220(229)230)272-218(335)186(134(6)7)276-212(329)158(75-51-57-100-228)266-209(326)166(85-92-184(302)303)270-205(322)161(78-63-106-243-222(233)234)267-207(324)164(83-90-182(298)299)252-174(287)126-249-195(312)163(82-89-181(296)297)268-214(331)169(120-133(4)5)251-144(17)285/h44-45,64,66,125,133-140,148-172,186-188,244,279-281H,19-43,46-63,65,67-124,126-132,223-228H2,1-18H3,(H,235,282)(H,236,283)(H,237,284)(H,238,290)(H,239,289)(H,240,310)(H,245,306)(H,246,313)(H,247,334)(H,248,311)(H,249,312)(H,250,314)(H,251,285)(H,252,287)(H,253,288)(H,254,291)(H,255,325)(H,256,307)(H,257,308)(H,258,309)(H,259,318)(H,260,328)(H,261,319)(H,262,316)(H,263,320)(H,264,321)(H,265,317)(H,266,326)(H,267,324)(H,268,331)(H,269,315)(H,270,322)(H,271,327)(H,272,335)(H,273,336)(H,274,332)(H,275,323)(H,276,329)(H,277,330)(H,278,333)(H,292,293)(H,294,295)(H,296,297)(H,298,299)(H,300,301)(H,302,303)(H,304,305)(H4,229,230,241)(H4,231,232,242)(H4,233,234,243)/t135-,136-,137-,138-,139-,140+,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,186-,187-,188-/m0/s1
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| InChIKey |
WEUNNWBKSKIADW-IOJYLXLSSA-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