General Information of the Compound
| Compound ID |
CP0448712
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-8-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] oxolane-3-carboxylate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C46H71ClN2O12
|
||||||||||||||||||
| Molecular Weight |
879.529
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)C2CCOC2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@@H]([C@H]2O)N(C)C(C)C)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C)OC
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C46H71ClN2O12/c1-13-35-46(10)39(49(44(54)61-46)20-18-31-14-16-33(47)17-15-31)28(6)36(50)26(4)23-45(9,55-12)40(60-43-37(51)34(22-27(5)57-43)48(11)25(2)3)29(7)38(30(8)41(52)58-35)59-42(53)32-19-21-56-24-32/h14-17,25-30,32,34-35,37-40,43,51H,13,18-24H2,1-12H3/t26-,27-,28+,29+,30-,32?,34+,35-,37-,38+,39-,40-,43?,45+,46-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KSANPGGGQSSGPS-GVUKSHIUSA-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: PT01997, Gonadotropin-releasing hormone receptor
Protein ID: PT01836, Gonadotropin-releasing hormone receptor