General Information of the Compound
| Compound ID |
CP0550141
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]oxyacetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C36H58O6
|
||||||||||||||||||
| Molecular Weight |
586.854
|
||||||||||||||||||
| Canonical SMILES |
CCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@@H](CC[C@@]4(CC[C@@]32C)C(=O)OCC(O)=O)C(C)C)C1(C)C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C36H58O6/c1-9-10-29(39)42-27-15-16-33(6)25(32(27,4)5)14-17-35(8)26(33)12-11-24-30-23(22(2)3)13-18-36(30,20-19-34(24,35)7)31(40)41-21-28(37)38/h22-27,30H,9-21H2,1-8H3,(H,37,38)/t23-,24+,25-,26+,27+,30+,33-,34+,35+,36-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
DQYHBJPTKYGXJI-VCXUAKCGSA-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 | |||||||||||||||||||
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