General Information of the Compound
| Compound ID |
CP0472851
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[[2-(methylamino)acetyl]amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C40H58N2O3
|
||||||||||||||||||
| Molecular Weight |
614.915
|
||||||||||||||||||
| Canonical SMILES |
CNCC(=O)NC[C@]12CC[C@H]([C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC=C(c5ccc(cc5)C(O)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(C)=C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C40H58N2O3/c1-25(2)28-15-20-40(24-42-33(43)23-41-8)22-21-38(6)30(34(28)40)13-14-32-37(5)18-16-29(26-9-11-27(12-10-26)35(44)45)36(3,4)31(37)17-19-39(32,38)7/h9-12,16,28,30-32,34,41H,1,13-15,17-24H2,2-8H3,(H,42,43)(H,44,45)/t28-,30+,31-,32+,34+,37-,38+,39+,40+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
BBIQWWRTJINFMW-TWNNDVPVSA-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