General Information of the Compound
| Compound ID |
CP0381082
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| Compound Name |
(3S,6S,9S,12R,15S,18R,21R,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhept-4-enyl]-24-(2-hydroxy-2-methylpropyl)-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 |
C63H113N11O13
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| Molecular Weight |
1232.661
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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](CC(C)(C)O)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC1=O)C(C)C
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| InChI |
InChI=1S/C63H113N11O13/c1-25-27-28-29-40(13)52(76)51-56(80)66-43(26-2)58(82)68(18)34-48(75)69(19)47(33-63(16,17)87)55(79)67-49(38(9)10)61(85)70(20)44(30-35(3)4)54(78)64-41(14)53(77)65-42(15)57(81)71(21)45(31-36(5)6)59(83)72(22)46(32-37(7)8)60(84)73(23)50(39(11)12)62(86)74(51)24/h27-28,35-47,49-52,76,87H,25-26,29-34H2,1-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b28-27+/t40-,41+,42-,43+,44-,45+,46+,47+,49-,50+,51+,52-/m1/s1
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| InChIKey |
KVUFLOXJKUYFMQ-HQCNNLQUSA-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