Molecule

ID:133478

General Information
Structure
MolImage
Molecular Formula
C₄₀H₄₆N₄O₈
Molecular Mass
710.81524
Exact Mass
710.33156445
Charge
0
InChI
InChI=1S/C40H46N4O8/c1-21-25(9-13-37(45)49-5)33-18-31-23(3)26(10-14-38(46)50-6)34(43-31)19-32-24(4)28(12-16-40(48)52-8)36(44-32)20-35-27(11-15-39(47)51-7)22(2)30(42-35)17-29(21)41-33/h17-20,41,44H,9-16H2,1-8H3/b29-17-,30-17-,31-18-,32-19-,33-18-,34-19-,35-20-,36-20-
InChIKey
LBHYIBKOOKXTGC-LHPWBCDESA-N
Canonic Smiles
COC(=O)CCC1=C(C)C2=N/C/1=C\c1[nH]c(c(c1C)CCC(=O)OC)/C=C/1\N=C(/C=c/3\[nH]/c(=C\2)/c(CCC(=O)OC)c3C)C(=C1CCC(=O)OC)C
Isomeric Smiles
Cc1/c/2=C/C3=N/C(=C\c4c(c(c([nH]4)/C=C/4\N=C(/C=c(/c1CCC(=O)OC)\[nH]2)C(=C4CCC(=O)OC)C)C)CCC(=O)OC)/C(=C3C)CCC(=O)OC
Calculated Properties
JChem
Acid pKa
15.390953
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
7.500518
LogD (pH = 7.4)
7.597299
Log P
7.598609
Molar Refractivity
195.3322
Polarizability
80.393745
Polar Surface Area
162.56
Rotatable Bonds
16
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation