General Information of the Compound
| Compound ID |
CP0410259
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(2-phenylethynyl)-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C39H50O3
|
||||||||||||||||||
| Molecular Weight |
566.826
|
||||||||||||||||||
| Canonical SMILES |
COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C=C(C#Cc5ccccc5)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C39H50O3/c1-34(2)20-22-39(33(41)42-8)23-21-37(6)28(29(39)25-34)16-17-31-36(5)24-27(15-14-26-12-10-9-11-13-26)32(40)35(3,4)30(36)18-19-38(31,37)7/h9-13,16,24,29-31H,17-23,25H2,1-8H3/t29-,30-,31+,36-,37+,38+,39-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
ADMHKHQPHKGFMH-FJUSXIJUSA-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