General Information of the Compound
| Compound ID |
CP0456167
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| Compound Name |
(5R,8S,14S,17S,20R,23S,26S,29R)-5-acetamido-N-[6-[(2-amino-2-oxoethyl)-[2-(hexadecylamino)-2-oxoethyl]amino]-6-oxohexyl]-8-benzhydryl-26-benzyl-17,23-bis[3-(diaminomethylideneamino)propyl]-6,9,15,18,21,24,27-heptaoxo-20-(sulfanylmethyl)-3,31-dithia-7,10,16,19,22,25,28-heptazatricyclo[31.3.1.010,14]heptatriaconta-1(37),33,35-triene-29-carboxamide
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| Structure |
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| Formula |
C86H128N18O12S3
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| Molecular Weight |
1702.285
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| Canonical SMILES |
CCCCCCCCCCCCCCCCNC(=O)CN(CC(N)=O)C(=O)CCCCCNC(=O)[C@@H]1CSCc2cccc(CSC[C@H](NC(C)=O)C(=O)N[C@@H](C(c3ccccc3)c3ccccc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N1)c2
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| InChI |
InChI=1S/C86H128N18O12S3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-27-45-92-73(107)53-103(52-72(87)106)74(108)44-26-19-28-46-93-77(109)69-57-118-55-61-35-29-36-62(50-61)56-119-58-70(96-59(2)105)82(114)102-76(75(63-37-22-17-23-38-63)64-39-24-18-25-40-64)84(116)104-49-32-43-71(104)83(115)98-66(42-31-48-95-86(90)91)79(111)100-68(54-117)81(113)97-65(41-30-47-94-85(88)89)78(110)99-67(80(112)101-69)51-60-33-20-16-21-34-60/h16-18,20-25,29,33-40,50,65-71,75-76,117H,3-15,19,26-28,30-32,41-49,51-58H2,1-2H3,(H2,87,106)(H,92,107)(H,93,109)(H,96,105)(H,97,113)(H,98,115)(H,99,110)(H,100,111)(H,101,112)(H,102,114)(H4,88,89,94)(H4,90,91,95)/t65-,66-,67-,68-,69-,70-,71-,76-/m0/s1
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| InChIKey |
VSIGSTHQDVMMCM-NEMZLCOPSA-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