General Information of the Compound
| Compound ID |
CP0101238
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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-benzyl-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)-96,99-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 |
C163H270N54O48S7
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| Molecular Weight |
3978.752
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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](C)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](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/C163H270N54O48S7/c1-14-79(5)120-153(258)200-105(64-119(229)230)143(248)215-125(86(12)225)157(262)213-121(80(6)15-2)158(263)217-58-31-42-116(217)152(257)195-94(37-21-25-52-166)134(239)202-107(68-219)144(249)191-98(41-30-57-182-163(176)177)135(240)206-114-75-270-269-73-112-149(254)193-96(39-28-55-180-161(172)173)130(235)189-95(38-22-26-53-167)138(243)214-124(85(11)224)156(261)209-110(129(234)183-66-118(228)211-122(83(9)222)155(260)210-115(159(264)265)76-272-271-74-113(150(255)212-120)208-147(252)106(67-218)201-128(233)91(168)34-27-54-179-160(170)171)71-267-268-72-111(205-136(241)99(47-48-117(169)227)187-127(232)82(8)185-126(231)81(7)186-154(259)123(84(10)223)216-151(114)256)148(253)192-93(36-20-24-51-165)132(237)199-104(63-89-65-178-77-184-89)142(247)204-108(69-220)145(250)194-100(49-59-266-13)137(242)188-92(35-19-23-50-164)131(236)197-103(62-88-43-45-90(226)46-44-88)140(245)190-97(40-29-56-181-162(174)175)133(238)196-101(60-78(3)4)139(244)203-109(70-221)146(251)198-102(141(246)207-112)61-87-32-17-16-18-33-87/h16-18,32-33,43-46,65,77-86,91-116,120-125,218-226H,14-15,19-31,34-42,47-64,66-76,164-168H2,1-13H3,(H2,169,227)(H,178,184)(H,183,234)(H,185,231)(H,186,259)(H,187,232)(H,188,242)(H,189,235)(H,190,245)(H,191,249)(H,192,253)(H,193,254)(H,194,250)(H,195,257)(H,196,238)(H,197,236)(H,198,251)(H,199,237)(H,200,258)(H,201,233)(H,202,239)(H,203,244)(H,204,247)(H,205,241)(H,206,240)(H,207,246)(H,208,252)(H,209,261)(H,210,260)(H,211,228)(H,212,255)(H,213,262)(H,214,243)(H,215,248)(H,216,256)(H,229,230)(H,264,265)(H4,170,171,179)(H4,172,173,180)(H4,174,175,181)(H4,176,177,182)/t79-,80-,81-,82-,83+,84+,85+,86+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,120-,121-,122-,123-,124-,125-/m0/s1
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| InChIKey |
UNSSOSSHNBBFDP-UOZHVBSXSA-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