General Information of the Compound
| Compound ID |
CP0454580
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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-methylhex-4-enyl]-1,4,7,10,15,19,25-heptamethyl-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 |
C61H109N11O13
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| Molecular Weight |
1204.607
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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](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)CNC1=O)C(C)C
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| InChI |
InChI=1S/C61H109N11O13/c1-23-25-26-39(15)51(75)50-56(80)64-41(24-2)53(77)62-31-47(74)67(17)43(27-33(3)4)55(79)66-48(37(11)12)60(84)68(18)44(28-34(5)6)54(78)63-40(16)52(76)65-42(32-73)57(81)69(19)45(29-35(7)8)58(82)70(20)46(30-36(9)10)59(83)71(21)49(38(13)14)61(85)72(50)22/h23,25,33-46,48-51,73,75H,24,26-32H2,1-22H3,(H,62,77)(H,63,78)(H,64,80)(H,65,76)(H,66,79)/b25-23+/t39-,40+,41+,42-,43-,44-,45+,46+,48-,49+,50+,51-/m1/s1
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| InChIKey |
GHTBLNXGTHUFBG-IUXUOCSVSA-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