General Information of the Compound
| Compound ID |
CP0492165
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-(2H-tetrazol-5-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 2,2,2-trifluoroacetate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C33H48F3N5O3
|
||||||||||||||||||
| Molecular Weight |
619.773
|
||||||||||||||||||
| Canonical SMILES |
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(F)(F)F)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)Nc1nnn[nH]1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C33H48F3N5O3/c1-18-10-15-32(25(42)37-27-38-40-41-39-27)17-16-30(6)20(24(32)19(18)2)8-9-22-29(5)13-12-23(44-26(43)33(34,35)36)28(3,4)21(29)11-14-31(22,30)7/h8,18-19,21-24H,9-17H2,1-7H3,(H2,37,38,39,40,41,42)/t18-,19+,21+,22-,23+,24+,29+,30-,31-,32+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
LFYURUFJYXVUBL-HWBZZXBSSA-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