General Information of the Compound
| Compound ID |
CP0385642
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
[(1S,2S,5S,6S,7R,8S,9R,12R)-5-acetyloxy-12-[4-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-oxobutanoyl]oxy-2-hydroxy-2,6,10,10-tetramethyl-8-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C50H64N2O12
|
||||||||||||||||||
| Molecular Weight |
885.064
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)O[C@H]1CC[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2OC(=O)CCC(=O)N(C2CCCCC2)C(=O)NC2CCCCC2)[C@H](OC(=O)\C=C\c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@]13C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C50H64N2O12/c1-32(53)60-37-30-31-48(4,59)50-43(62-40(56)29-27-38(54)52(36-24-16-9-17-25-36)46(58)51-35-22-14-8-15-23-35)41(47(2,3)64-50)42(61-39(55)28-26-33-18-10-6-11-19-33)44(49(37,50)5)63-45(57)34-20-12-7-13-21-34/h6-7,10-13,18-21,26,28,35-37,41-44,59H,8-9,14-17,22-25,27,29-31H2,1-5H3,(H,51,58)/b28-26+/t37-,41+,42-,43+,44-,48-,49-,50-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
OXMIYBNMPCJXDU-HBIUNGFKSA-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