General Information of the Compound
| Compound ID |
CP0677647
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5alpha-epoxy-6beta-[(4'-t-butyl)benzamido]morphinan-oxalate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C33H40N2O8
|
||||||||||||||||||
| Molecular Weight |
592.689
|
||||||||||||||||||
| Canonical SMILES |
CC(C)(C)c1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1.O=C(O)C(=O)O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C31H38N2O4.C2H2O4/c1-29(2,3)21-9-6-19(7-10-21)28(35)32-22-12-13-31(36)24-16-20-8-11-23(34)26-25(20)30(31,27(22)37-26)14-15-33(24)17-18-4-5-18;3-1(4)2(5)6/h6-11,18,22,24,27,34,36H,4-5,12-17H2,1-3H3,(H,32,35);(H,3,4)(H,5,6)/t22-,24-,27+,30+,31-;/m1./s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KQHULCCZMBRQPP-SWXPLBCQSA-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: PT01200, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor
Protein ID: PT01360, Nociceptin receptor