General Information of the Compound
| Compound ID |
CP0847531
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| Compound Name |
27-Benzyl-30-ethyl-33-(1-hydroxy-2-methyl-hept-4-enyl)-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31undecaaza-cyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone
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| Structure |
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| Formula |
C70H119N11O12
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| Molecular Weight |
1306.787
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| Canonical SMILES |
CC/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
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| InChI |
InChI=1S/C70H119N11O12/c1-25-27-29-32-46(15)59(82)58-63(86)73-50(26-2)65(88)78(21)55(39-49-33-30-28-31-34-49)67(90)75(18)52(36-41(5)6)62(85)74-56(44(11)12)69(92)76(19)51(35-40(3)4)61(84)71-47(16)60(83)72-48(17)64(87)77(20)53(37-42(7)8)66(89)79(22)54(38-43(9)10)68(91)80(23)57(45(13)14)70(93)81(58)24/h27-31,33-34,40-48,50-59,82H,25-26,32,35-39H2,1-24H3,(H,71,84)(H,72,83)(H,73,86)(H,74,85)/b29-27+/t46-,47+,48-,50+,51-,52-,53+,54+,55+,56-,57+,58+,59-/m1/s1
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| InChIKey |
JDQQPUAKPSNEMW-QHMVMBBESA-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