General Information of the Compound
| Compound ID |
CP0506686
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S,6S,9S,12R,15S,18R,21R,24S,30S,33S)-24-[(2S)-butan-2-yl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,28-octamethyl-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
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C61H109N11O12
|
||||||||||||||||||
| Molecular Weight |
1188.608
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CC)NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(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](NC1=O)C(C)C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C61H109N11O12/c1-24-27-28-39(15)51(74)50-55(78)64-42(26-3)57(80)67(18)32-46(73)65-48(38(14)25-2)54(77)66-47(36(10)11)60(83)68(19)43(29-33(4)5)53(76)62-40(16)52(75)63-41(17)56(79)69(20)44(30-34(6)7)58(81)70(21)45(31-35(8)9)59(82)71(22)49(37(12)13)61(84)72(50)23/h24,27,33-45,47-51,74H,25-26,28-32H2,1-23H3,(H,62,76)(H,63,75)(H,64,78)(H,65,73)(H,66,77)/b27-24+/t38-,39+,40-,41+,42-,43+,44-,45-,47+,48-,49-,50-,51+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
HOKNFKUSYQGXRK-XHTSCYGRSA-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