General Information of the Compound
| Compound ID |
CP0533404
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| Compound Name |
2-[(1R,6aS,7S,10S,13S,16S,19S,22S,25R,28S,31S,34S,37S,40S,43R,49S,55S,58R,61S,64R,67S,73S,79S,82R,88S,94S,97S)-67-(4-aminobutyl)-73-(2-amino-2-oxoethyl)-19,22,28,31-tetrakis(3-amino-3-oxopropyl)-13,61-bis[(2S)-butan-2-yl]-10-(3-carbamimidamidopropyl)-40,97-bis(carboxymethyl)-37,88,94-tris(hydroxymethyl)-79-[(4-hydroxyphenyl)methyl]-55-methyl-16-(2-methylpropyl)-1a,2,4a,7a,8,11,14,17,20,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tetratriacontaoxo-6a-propan-2-yl-10a,11a,14a,15a,18a,19a-hexathia-2a,3,5a,8a,9,12,15,18,21,24,27,30,33,36,39,42,45,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tetratriacontazahexacyclo[56.50.4.425,64.443,82.03,7.045,49]icosahectan-34-yl]acetic acid
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| Structure |
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| Formula |
C134H207N43O49S6
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| Molecular Weight |
3396.784
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N4)NC(=O)[C@@H](NC3=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N2
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| InChI |
InChI=1S/C134H207N43O49S6/c1-10-61(7)105-130(223)165-72(37-59(3)4)118(211)159-68(25-29-89(136)182)113(206)158-71(28-32-92(139)185)116(209)169-82-54-228-229-55-83-125(218)156-66(17-12-13-33-135)108(201)146-46-97(190)153-74(39-93(140)186)109(202)147-47-96(189)152-73(38-64-21-23-65(181)24-22-64)119(212)168-81-53-227-231-57-85(171-121(214)77(42-103(198)199)164-123(216)80(52-180)166-120(213)76(41-102(196)197)163-115(208)70(27-31-91(138)184)157-114(207)69(160-124(82)217)26-30-90(137)183)132(225)176-35-15-19-87(176)127(220)150-45-95(188)151-63(9)107(200)167-84(126(219)175-106(62(8)11-2)131(224)170-83)56-230-232-58-86(133(226)177-36-16-20-88(177)128(221)161-67(117(210)174-105)18-14-34-143-134(141)142)172-129(222)104(60(5)6)173-100(193)44-144-94(187)43-145-110(203)75(40-101(194)195)162-122(215)79(51-179)155-99(192)48-148-111(204)78(50-178)154-98(191)49-149-112(81)205/h21-24,59-63,66-88,104-106,178-181H,10-20,25-58,135H2,1-9H3,(H2,136,182)(H2,137,183)(H2,138,184)(H2,139,185)(H2,140,186)(H,144,187)(H,145,203)(H,146,201)(H,147,202)(H,148,204)(H,149,205)(H,150,220)(H,151,188)(H,152,189)(H,153,190)(H,154,191)(H,155,192)(H,156,218)(H,157,207)(H,158,206)(H,159,211)(H,160,217)(H,161,221)(H,162,215)(H,163,208)(H,164,216)(H,165,223)(H,166,213)(H,167,200)(H,168,212)(H,169,209)(H,170,224)(H,171,214)(H,172,222)(H,173,193)(H,174,210)(H,175,219)(H,194,195)(H,196,197)(H,198,199)(H4,141,142,143)/t61-,62-,63-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,104-,105-,106-/m0/s1
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| InChIKey |
WMHNQMAOLSZGRX-PMCLEXJPSA-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