General Information of the Compound
| Compound ID |
CP0462023
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(8S,11R,13S,14R,17S)-17-(4-tert-butyl-phenylethynyl)-11-(4-dimethylamino-phenyl)-17-hydroxy-13-methyl-1,2,8,11,12,13,14,15,16,17-decahydro-6H-7-oxa-cyclopenta[a]phenanthren-3-one
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C37H43NO3
|
||||||||||||||||||
| Molecular Weight |
549.755
|
||||||||||||||||||
| Canonical SMILES |
CN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#Cc2ccc(cc2)C(C)(C)C)[C@@H]2OCC3=CC(=O)CCC3=C12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C37H43NO3/c1-35(2,3)27-11-7-24(8-12-27)17-19-37(40)20-18-32-34-33(30-16-15-29(39)21-26(30)23-41-34)31(22-36(32,37)4)25-9-13-28(14-10-25)38(5)6/h7-14,21,31-32,34,40H,15-16,18,20,22-23H2,1-6H3/t31-,32+,34+,36+,37+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
GTRBALJVIPOIBZ-LHEOBKLGSA-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: PT00967, Glucocorticoid receptor
Protein ID: PT01172, Progesterone receptor