Molecule

ID:70526

General Information
Structure
MolImage
Molecular Formula
C₃₀H₂₆N₂O₁₃
Molecular Mass
622.53304
Exact Mass
622.1434889
Charge
0
InChI
InChI=1S/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)30(18-4-2-1-3-17(18)29(43)45-30)20-6-16(22(34)8-24(20)44-23)10-32(13-27(39)40)14-28(41)42/h1-8,33-34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKey
DEGAKNSWVGKMLS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN(Cc1cc2c(cc1O)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1)O)CN(CC(=O)O)CC(=O)O)CC(=O)O
Isomeric Smiles
C12(OC(=O)c3ccccc13)c1cc(c(cc1Oc1cc(c(cc21)CN(CC(=O)O)CC(=O)O)O)O)CN(CC(=O)O)CC(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-12.29
LogD (pH = 5.5)
-8.00
Log P
-0.72
Rotatable Bonds
12
H Donor
6
H Acceptors
13
Lipinski's Rule of Five
false
Acid pKa
1.46
Polar Surface Area
231.67
Polarizability
59.06
Molar Refractivity
152.64
LOG S
-3.48
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