General Information of the Compound
| Compound ID |
CP0521923
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| Compound Name |
(3S,6S,9S,12R,15S,18R,21S,24R,30S,33S)-21-[(2S)-butan-2-yl]-30-[(1R)-1-hydroxyethyl]-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-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 |
C63H113N11O13
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| Molecular Weight |
1232.661
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](NC(=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)C1=O)[C@@H](C)O
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| InChI |
InChI=1S/C63H113N11O13/c1-25-27-28-40(14)53(77)52-57(81)67-50(43(17)75)61(85)68(18)33-48(76)69(19)44(29-34(3)4)56(80)66-49(39(13)26-2)62(86)70(20)45(30-35(5)6)55(79)64-41(15)54(78)65-42(16)58(82)71(21)46(31-36(7)8)59(83)72(22)47(32-37(9)10)60(84)73(23)51(38(11)12)63(87)74(52)24/h25,27,34-47,49-53,75,77H,26,28-33H2,1-24H3,(H,64,79)(H,65,78)(H,66,80)(H,67,81)/b27-25+/t39-,40+,41-,42+,43+,44+,45+,46-,47-,49-,50-,51-,52-,53+/m0/s1
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| InChIKey |
IZUOWPDPGMBNCB-GPOCBZBZSA-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