General Information of the Compound
| Compound ID |
CP0399083
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
[(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-6-(acetyloxymethyl)-12-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C35H40O12
|
||||||||||||||||||
| Molecular Weight |
652.693
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)OC[C@]12[C@H](C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O)OC(=O)c1ccccc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C35H40O12/c1-20(36)42-19-34-27(45-30(39)23-13-9-7-10-14-23)17-25-28(46-31(40)24-15-11-8-12-16-24)35(34,47-32(25,4)5)33(6,41)18-26(43-21(2)37)29(34)44-22(3)38/h7-16,25-29,41H,17-19H2,1-6H3/t25-,26+,27+,28-,29+,33+,34-,35+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
PNZVRNRYBVTQAP-OCRATEHUSA-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