General Information of the Compound
| Compound ID |
CP0392579
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| Compound Name |
(3S,6S,9S,12R,15S,18R,21S,24R,30S,33S)-30-[(1R)-1-hydroxyethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,10,12,15,19,25,28-nonamethyl-9,18,21,24-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 |
C59H105N11O13
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| Molecular Weight |
1176.553
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| Canonical SMILES |
C\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](C)NC(=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](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](NC1=O)[C@@H](C)O
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| InChI |
InChI=1S/C59H105N11O13/c1-23-24-25-36(12)49(73)48-54(78)64-46(40(16)71)58(82)65(17)30-45(72)66(18)42(27-32(4)5)53(77)63-41(26-31(2)3)57(81)68(20)44(29-34(8)9)51(75)60-37(13)50(74)61-38(14)55(79)67(19)43(28-33(6)7)52(76)62-39(15)56(80)69(21)47(35(10)11)59(83)70(48)22/h23-24,31-44,46-49,71,73H,25-30H2,1-22H3,(H,60,75)(H,61,74)(H,62,76)(H,63,77)(H,64,78)/b24-23+/t36-,37+,38-,39+,40-,41+,42-,43+,44-,46+,47+,48+,49-/m1/s1
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| InChIKey |
LPPAMBZXYZKEIN-AVDZQHQQSA-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