General Information of the Compound
| Compound ID |
CP0404597
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| Compound Name |
(3S,6S,9S,12R,15S,18R,21R,24R,30S,33S)-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,12,15,19,25,28,30-nonamethyl-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 |
C60H107N11O12
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| Molecular Weight |
1174.581
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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](CC(C)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](NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](C)NC1=O)C(C)C
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| InChI |
InChI=1S/C60H107N11O12/c1-24-25-26-38(14)50(73)49-55(78)63-40(16)56(79)66(18)31-46(72)67(19)43(28-33(4)5)54(77)65-47(36(10)11)59(82)69(21)44(29-34(6)7)52(75)61-39(15)51(74)62-41(17)57(80)68(20)45(30-35(8)9)53(76)64-42(27-32(2)3)58(81)70(22)48(37(12)13)60(83)71(49)23/h24-25,32-45,47-50,73H,26-31H2,1-23H3,(H,61,75)(H,62,74)(H,63,78)(H,64,76)(H,65,77)/b25-24+/t38-,39+,40+,41-,42+,43-,44-,45+,47-,48+,49+,50-/m1/s1
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| InChIKey |
CQAFKYAZKRDXKE-KCJSDLITSA-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