Molecule

ID:130450

General Information
Structure
MolImage
Molecular Formula
C₄₁H₄₀N₄O₈
Molecular Mass
716.7783
Exact Mass
716.28461426
Charge
0
InChI
InChI=1S/C41H40N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)25(12-15-37(48)51-6)33(44-30)18-32-24(11-14-36(46)47)21(3)28(43-32)16-31(23)42-29/h9-10,13,16-19,38H,1,11-12,14-15H2,2-8H3,(H,46,47)/b28-16-,29-17-,30-19-,31-16-,32-18-,33-18-,34-17-,35-19-/t38-,41+/m0/s1
InChIKey
ZQFGRJWRSLZCSQ-MXVXOLGGSA-N
Canonic Smiles
COC(=O)CCC1=C(C)/C/2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)/C(=C5C)CCC(=O)O)/C(=C4C)C=C)/C1=CC=C([C@H]([C@@]31C)C(=O)OC)C(=O)OC
Isomeric Smiles
COC(=O)[C@@H]1C(=CC=C2/C/3=C/C4=N/C(=C\C5=N/C(=C\C6=N/C(=C\C(=N3)[C@]12C)/C(=C6CCC(=O)OC)C)/C(=C5C)CCC(=O)O)/C(=C4C)C=C)C(=O)OC
Calculated Properties
JChem
Acid pKa
3.7142305
H Acceptors
9
H Donor
1
LogD (pH = 5.5)
2.6052644
LogD (pH = 7.4)
1.0185202
Log P
2.886798
Molar Refractivity
206.412
Polarizability
75.19739
Polar Surface Area
165.64
Rotatable Bonds
12
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
References
Bioactivity
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