General Information of the Compound
| Compound ID |
CP0392627
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| Compound Name |
(3S,6S,9S,12R,15S,18R,21R,24R,30S,33S)-30-ethyl-12-(hydroxymethyl)-33-[(E,1R,2R)-1-hydroxy-2-methylhept-4-enyl]-1,4,7,10,15,19,25,28-octamethyl-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 |
C63H113N11O13
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| Molecular Weight |
1232.661
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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](CO)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)C(=O)[C@H](CC)NC1=O)C(C)C
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| InChI |
InChI=1S/C63H113N11O13/c1-24-26-27-28-41(15)53(77)52-57(81)65-43(25-2)58(82)68(17)33-49(76)69(18)45(29-35(3)4)56(80)67-50(39(11)12)62(86)70(19)46(30-36(5)6)55(79)64-42(16)54(78)66-44(34-75)59(83)71(20)47(31-37(7)8)60(84)72(21)48(32-38(9)10)61(85)73(22)51(40(13)14)63(87)74(52)23/h26-27,35-48,50-53,75,77H,24-25,28-34H2,1-23H3,(H,64,79)(H,65,81)(H,66,78)(H,67,80)/b27-26+/t41-,42+,43+,44-,45-,46-,47+,48+,50-,51+,52+,53-/m1/s1
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| InChIKey |
HNJSIYQWJAJGOC-YZEMNDORSA-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