General Information of the Compound
| Compound ID |
CP0441142
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| Compound Name |
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27-[2-[tert-butyl(methyl)amino]ethylsulfanyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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 |
C69H126N12O13S
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| Molecular Weight |
1363.905
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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)O)N(C)C(=O)[C@@H](SCCN(C)C(C)(C)C)N(C)C1=O)C(C)C
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| InChI |
InChI=1S/C69H126N12O13S/c1-29-31-32-44(13)55(82)54-59(86)72-47(30-2)61(88)81(28)67(95-34-33-74(21)68(16,17)18)66(93)78(25)51(38-69(19,20)94)58(85)73-52(42(9)10)64(91)75(22)48(35-39(3)4)57(84)70-45(14)56(83)71-46(15)60(87)76(23)49(36-40(5)6)62(89)77(24)50(37-41(7)8)63(90)79(26)53(43(11)12)65(92)80(54)27/h29,31,39-55,67,82,94H,30,32-38H2,1-28H3,(H,70,84)(H,71,83)(H,72,86)(H,73,85)/b31-29+/t44-,45+,46-,47+,48+,49+,50+,51+,52+,53+,54+,55-,67-/m1/s1
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| InChIKey |
JUECZHWXFHYUAT-KYWQSAGJSA-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