General Information of the Compound
| Compound ID |
CP0404315
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| Compound Name |
(3S,6S,9S,12R,15S,18R,21R,24R,30S,33S)-33-(cyclohexylmethyl)-30-ethyl-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 |
C62H111N11O11
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| Molecular Weight |
1186.636
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| Canonical SMILES |
CC[C@@H]1NC(=O)[C@H](CC2CCCCC2)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)CN(C)C1=O)C(C)C
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| InChI |
InChI=1S/C62H111N11O11/c1-23-44-58(80)67(16)34-50(74)68(17)45(29-35(2)3)56(78)66-51(39(10)11)61(83)69(18)46(30-36(4)5)54(76)63-41(14)53(75)64-42(15)57(79)71(20)48(31-37(6)7)59(81)72(21)49(32-38(8)9)60(82)73(22)52(40(12)13)62(84)70(19)47(55(77)65-44)33-43-27-25-24-26-28-43/h35-49,51-52H,23-34H2,1-22H3,(H,63,76)(H,64,75)(H,65,77)(H,66,78)/t41-,42+,44-,45+,46+,47-,48-,49-,51+,52-/m0/s1
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| InChIKey |
OPTOHMIKNVREEU-NWNXXRGOSA-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: PT01546, ATP-dependent translocase ABCB1
Protein ID: PT02015, fMet-Leu-Phe receptor