General Information of the Compound
| Compound ID |
CP0409364
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| Compound Name |
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-27-(2-imidazol-1-ylethylsulfanyl)-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 |
C67H117N13O12S
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| Molecular Weight |
1328.819
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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](SCCn2ccnc2)N(C)C1=O)C(C)C
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| InChI |
InChI=1S/C67H117N13O12S/c1-25-27-28-44(15)55(81)54-59(85)71-47(26-2)61(87)79(24)67(93-32-31-80-30-29-68-37-80)66(92)74(19)49(34-39(5)6)58(84)72-52(42(11)12)64(90)73(18)48(33-38(3)4)57(83)69-45(16)56(82)70-46(17)60(86)75(20)50(35-40(7)8)62(88)76(21)51(36-41(9)10)63(89)77(22)53(43(13)14)65(91)78(54)23/h25,27,29-30,37-55,67,81H,26,28,31-36H2,1-24H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b27-25+/t44-,45+,46-,47+,48+,49+,50+,51+,52+,53+,54+,55-,67-/m1/s1
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| InChIKey |
NKJKCPALIIZXPG-LZTYKLJRSA-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