General Information of the Compound
| Compound ID |
CP0846678
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1'-(E)-[(3-Methoxy-17-(4',4',5',5',6',6',7',7',8',8',9',9',9'-tridecafluoronon-1'-en-1'-yl)estra-17beta-ol]
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C28H29F13O2
|
||||||||||||||||||
| Molecular Weight |
644.512
|
||||||||||||||||||
| Canonical SMILES |
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)/C=C/CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C28H29F13O2/c1-21-12-8-18-17-7-5-16(43-2)14-15(17)4-6-19(18)20(21)9-13-22(21,42)10-3-11-23(29,30)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)41/h3,5,7,10,14,18-20,42H,4,6,8-9,11-13H2,1-2H3/b10-3+/t18-,19-,20+,21+,22+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
WEKIKGYYMZLIHT-CTMVVQSOSA-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: PT00886, Estrogen receptor
Protein ID: PT00889, Estrogen receptor beta
Protein ID: PT00967, Glucocorticoid receptor
Protein ID: PT01154, Mineralocorticoid receptor