General Information of the Compound
| Compound ID |
CP0403130
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
24-[({4-[4-({2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}methyl)phenoxy]butyl}(ethyl)carbamoyl)methyl]-5,5,27,27-tetramethyl-16-oxa-12,20-diazaheptacyclo[15.11.0.0^{3,15}.0^{4,12}.0^{6,11}.0^{20,28}.0^{21,26}]octacosa-1(28),2,4(12),6(11),7,9,21(26),22,24-nonaen-12-ylium-8-sulfonate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C56H64ClN3O11S
|
||||||||||||||||||
| Molecular Weight |
1022.658
|
||||||||||||||||||
| Canonical SMILES |
CCN(CCCCOc1ccc(Cc2cc(ccc2Cl)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)Cc1ccc2N3CCC4OC5CC[N+]6=C(C5=CC4=C3C(C)(C)c2c1)C(C)(C)c1cc(ccc61)S([O-])(=O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C56H64ClN3O11S/c1-6-58(21-7-8-24-69-36-13-9-32(10-14-36)25-35-28-34(12-16-42(35)57)52-51(65)50(64)49(63)47(31-61)71-52)48(62)27-33-11-17-43-40(26-33)55(2,3)53-38-30-39-46(70-45(38)19-22-59(43)53)20-23-60-44-18-15-37(72(66,67)68)29-41(44)56(4,5)54(39)60/h9-18,26,28-30,45-47,49-52,61,63-65H,6-8,19-25,27,31H2,1-5H3/t45?,46?,47-,49-,50+,51-,52+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
DWIBZGDHWPYABQ-SMHYUYHCSA-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