General Information of the Compound
| Compound ID |
CP0961125
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
azane;[(2R,3R,4S,5R,6R)-6-[[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-5-yl]phenyl]carbamoylamino]-3,5-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C40H58N4O12S2
|
||||||||||||||||||
| Molecular Weight |
851.054
|
||||||||||||||||||
| Canonical SMILES |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)N[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](OCc4ccccc4)[C@H]3O)c2)[C@H]1O.N
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C40H55N3O12S2.H3N/c1-5-7-19-40(20-8-6-2)25-56(48,49)32-18-17-29(43(3)4)22-30(32)33(37(40)46)27-15-12-16-28(21-27)41-39(47)42-38-35(45)36(53-23-26-13-10-9-11-14-26)34(44)31(55-38)24-54-57(50,51)52;/h9-18,21-22,31,33-38,44-46H,5-8,19-20,23-25H2,1-4H3,(H2,41,42,47)(H,50,51,52);1H3/t31-,33-,34-,35-,36+,37-,38-;/m1./s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
MVMPTFMRTOCUNN-IKPPCVGLSA-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