General Information of the Compound
| Compound ID |
CP0395441
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| Compound Name |
(3S,6S,9S,12R,15S,18R,21R,24S,30S,33S)-24-benzyl-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhept-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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 |
C66H111N11O12
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| Molecular Weight |
1250.679
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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](C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC1=O)C(C)C
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| InChI |
InChI=1S/C66H111N11O12/c1-23-25-27-30-43(13)56(79)55-60(83)69-47(24-2)62(85)71(16)37-52(78)72(17)49(36-46-31-28-26-29-32-46)59(82)70-53(41(9)10)65(88)73(18)48(33-38(3)4)58(81)67-44(14)57(80)68-45(15)61(84)74(19)50(34-39(5)6)63(86)75(20)51(35-40(7)8)64(87)76(21)54(42(11)12)66(89)77(55)22/h25-29,31-32,38-45,47-51,53-56,79H,23-24,30,33-37H2,1-22H3,(H,67,81)(H,68,80)(H,69,83)(H,70,82)/b27-25+/t43-,44+,45-,47+,48-,49+,50+,51+,53-,54+,55+,56-/m1/s1
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| InChIKey |
QFBHUTLKESKPGE-WZULUUDFSA-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