General Information of the Compound
| Compound ID |
CP0383534
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| Compound Name |
(3S,6S,9R,12S,15R,18R,21R,27S,33S)-27-[(1R)-1-hydroxyethyl]-30-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,9,12,16,22,25-octamethyl-3,6,15,21-tetrakis(2-methylpropyl)-18,33-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 |
C\C=C\C[C@@H](C)[C@@H](O)C1NC(=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](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](NC1=O)[C@@H](C)O)C(C)C
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| InChI |
InChI=1S/C61H109N11O13/c1-24-25-26-38(14)51(75)49-55(79)65-48(41(17)73)60(84)67(18)31-46(74)68(19)42(27-32(2)3)54(78)64-47(36(10)11)61(85)69(20)43(28-33(4)5)53(77)62-39(15)52(76)63-40(16)57(81)70(21)44(29-34(6)7)58(82)71(22)45(30-35(8)9)59(83)72(23)50(37(12)13)56(80)66-49/h24-25,32-45,47-51,73,75H,26-31H2,1-23H3,(H,62,77)(H,63,76)(H,64,78)(H,65,79)(H,66,80)/b25-24+/t38-,39+,40-,41-,42-,43-,44+,45+,47-,48+,49?,50+,51-/m1/s1
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| InChIKey |
TZCUXJXFGWPMBF-IWHKUTHRSA-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