General Information of the Compound
| Compound ID |
CP0374685
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| Compound Name |
(3S,6S,9S,12R,15S,18R,21R,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhept-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tri(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 |
C62H111N11O12
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| Molecular Weight |
1202.635
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| Canonical SMILES |
CC\C=C\C[C@@H](C)[C@@H](O)[C@@H]1N(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](C(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC1=O)C(C)C
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| InChI |
InChI=1S/C62H111N11O12/c1-25-27-28-29-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-47(74)71(22)49(38(11)12)55(78)66-48(37(9)10)61(84)68(19)44(30-34(3)4)54(77)63-41(16)53(76)64-42(17)57(80)69(20)45(31-35(5)6)59(82)70(21)46(32-36(7)8)60(83)72(23)50(39(13)14)62(85)73(51)24/h27-28,34-46,48-52,75H,25-26,29-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b28-27+/t40-,41+,42-,43+,44-,45+,46+,48-,49+,50+,51+,52-/m1/s1
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| InChIKey |
HTAKOGCKAJBTJH-NHTGZYPZSA-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