General Information of the Compound
| Compound ID |
CP0227010
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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-28-[(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)-19,99-dimethyl-66-(2-methylpropyl)-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 |
C166H268N54O48S7
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| Molecular Weight |
4012.769
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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](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](C)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC1=O)[C@@H](C)O)[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/C166H268N54O48S7/c1-12-82(4)124-156(261)204-109(67-123(232)233)146(251)218-127(87(9)227)158(263)189-84(6)161(266)220-60-31-44-120(220)155(260)198-97(39-21-25-54-169)136(241)206-111(71-222)147(252)193-101(43-30-59-185-166(179)180)137(242)210-118-78-273-272-76-116-152(257)195-99(41-28-57-183-164(175)176)132(237)191-98(40-22-26-55-170)140(245)217-128(88(10)228)160(265)213-114(131(236)186-69-122(231)215-125(85(7)225)159(264)214-119(162(267)268)79-275-274-77-117(153(258)216-124)212-150(255)110(70-221)205-130(235)94(171)36-27-56-182-163(173)174)74-270-271-75-115(209-138(243)102(49-50-121(172)230)196-142(247)105(63-89-32-15-13-16-33-89)199-129(234)83(5)188-157(262)126(86(8)226)219-154(118)259)151(256)194-96(38-20-24-53-168)134(239)203-108(66-92-68-181-80-187-92)145(250)208-112(72-223)148(253)197-103(51-61-269-11)139(244)190-95(37-19-23-52-167)133(238)201-107(65-91-45-47-93(229)48-46-91)143(248)192-100(42-29-58-184-165(177)178)135(240)200-104(62-81(2)3)141(246)207-113(73-224)149(254)202-106(144(249)211-116)64-90-34-17-14-18-35-90/h13-18,32-35,45-48,68,80-88,94-120,124-128,221-229H,12,19-31,36-44,49-67,69-79,167-171H2,1-11H3,(H2,172,230)(H,181,187)(H,186,236)(H,188,262)(H,189,263)(H,190,244)(H,191,237)(H,192,248)(H,193,252)(H,194,256)(H,195,257)(H,196,247)(H,197,253)(H,198,260)(H,199,234)(H,200,240)(H,201,238)(H,202,254)(H,203,239)(H,204,261)(H,205,235)(H,206,241)(H,207,246)(H,208,250)(H,209,243)(H,210,242)(H,211,249)(H,212,255)(H,213,265)(H,214,264)(H,215,231)(H,216,258)(H,217,245)(H,218,251)(H,219,259)(H,232,233)(H,267,268)(H4,173,174,182)(H4,175,176,183)(H4,177,178,184)(H4,179,180,185)/t82-,83-,84-,85+,86+,87+,88+,94-,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-,124-,125-,126-,127-,128-/m0/s1
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| InChIKey |
RAQREEQITKQRCO-SZGOGYKBSA-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