General Information of the Compound
| Compound ID |
CP0453344
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S,6S,9S,12R,15S,18R,21R,24R,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,4,7,10,12,15,19,25,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-21-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
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C60H107N11O12
|
||||||||||||||||||
| Molecular Weight |
1174.581
|
||||||||||||||||||
| Canonical SMILES |
CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](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)C1=O)C(C)C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C60H107N11O12/c1-24-26-27-38(13)50(73)49-54(77)63-42(25-2)57(80)65(17)32-47(72)67(19)43(28-33(3)4)53(76)64-48(37(11)12)60(83)68(20)44(29-34(5)6)52(75)61-39(14)51(74)62-40(15)55(78)69(21)46(31-36(9)10)59(82)70(22)45(30-35(7)8)58(81)66(18)41(16)56(79)71(49)23/h24,26,33-46,48-50,73H,25,27-32H2,1-23H3,(H,61,75)(H,62,74)(H,63,77)(H,64,76)/b26-24+/t38-,39+,40-,41+,42+,43-,44-,45+,46+,48-,49+,50-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
XHEHWUVJCJIJEW-ZPHAWHFESA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01546, ATP-dependent translocase ABCB1
Protein ID: PT02015, fMet-Leu-Phe receptor