General Information of the Compound
| Compound ID |
CP0404227
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| Compound Name |
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27-[2-(diethylamino)ethylsulfanyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
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| Structure |
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| Formula |
C68H124N12O12S
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| Molecular Weight |
1333.879
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| Canonical SMILES |
CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](SCCN(CC)CC)N(C)C1=O)C(C)C
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| InChI |
InChI=1S/C68H124N12O12S/c1-27-31-32-45(17)56(81)55-60(85)71-48(28-2)62(87)79(26)68(93-34-33-80(29-3)30-4)67(92)74(21)50(36-40(7)8)59(84)72-53(43(13)14)65(90)73(20)49(35-39(5)6)58(83)69-46(18)57(82)70-47(19)61(86)75(22)51(37-41(9)10)63(88)76(23)52(38-42(11)12)64(89)77(24)54(44(15)16)66(91)78(55)25/h27,31,39-56,68,81H,28-30,32-38H2,1-26H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b31-27+/t45-,46+,47-,48+,49+,50+,51+,52+,53+,54+,55+,56-,68-/m1/s1
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| InChIKey |
FTUVUYXKBIUTBX-TVVDEEIUSA-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
Protein ID: PT01409, Peptidyl-prolyl cis-trans isomerase A
Protein ID: PT00005, Reverse transcriptase/RNaseH