General Information of the Compound
| Compound ID |
CP0430546
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| Compound Name |
(3S,6S,9R,12S,15R,21S,24S,27S,30S,33S)-3-hydroxy-21-[(1R)-1-hydroxyethyl]-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,6,10,16,25,28-hexamethyl-9,12,15,30,33-pentakis(2-methylpropyl)-3,27-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 |
C63H113N11O14
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| Molecular Weight |
1248.66
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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@](O)(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)CNC(=O)[C@@H](NC1=O)[C@@H](C)O)C(C)C
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| InChI |
InChI=1S/C63H113N11O14/c1-24-25-26-40(16)52(77)51-58(83)68-49(42(18)75)57(82)64-32-48(76)70(19)45(29-35(6)7)55(80)66-43(27-33(2)3)59(84)71(20)46(30-36(8)9)54(79)65-41(17)53(78)69-63(88,39(14)15)62(87)72(21)47(31-37(10)11)56(81)67-44(28-34(4)5)60(85)73(22)50(38(12)13)61(86)74(51)23/h24-25,33-47,49-52,75,77,88H,26-32H2,1-23H3,(H,64,82)(H,65,79)(H,66,80)(H,67,81)(H,68,83)(H,69,78)/b25-24+/t40-,41+,42-,43+,44+,45-,46-,47+,49+,50+,51+,52-,63+/m1/s1
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| InChIKey |
ZQGPFEDEFYLFJD-LKKRHUPJSA-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