Molecule

ID:130784

General Information
Structure
MolImage
Molecular Formula
C₆₂H₅₂N₄O₂₀
Molecular Mass
1173.09108
Exact Mass
1172.31749008
Charge
0
InChI
InChI=1S/2C31H26N2O10/c34-18-6-9-22-24(15-18)41-25-16-19(35)7-10-23(25)31(22)21-8-5-17(14-20(21)30(40)42-31)29(39)32-13-3-1-2-4-28(38)43-33-26(36)11-12-27(33)37;34-18-6-9-21-24(15-18)41-25-16-19(35)7-10-22(25)31(21)23-14-17(5-8-20(23)30(40)42-31)29(39)32-13-3-1-2-4-28(38)43-33-26(36)11-12-27(33)37/h2*5-10,14-16,34-35H,1-4,11-13H2,(H,32,39)
InChIKey
WAGYELYAQOYZFU-UHFFFAOYSA-N
Canonic Smiles
O=C(ON1C(=O)CCC1=O)CCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(cc2Oc2c1ccc(c2)O)O.O=C(ON1C(=O)CCC1=O)CCCCCNC(=O)c1ccc2c(c1)C(=O)OC12c2ccc(cc2Oc2c1ccc(c2)O)O
Isomeric Smiles
c1cc2c(cc1C(=O)NCCCCCC(=O)ON1C(=O)CCC1=O)C1(c3ccc(cc3Oc3c1ccc(c3)O)O)OC2=O.c1cc2c(cc1C(=O)NCCCCCC(=O)ON1C(=O)CCC1=O)C(=O)OC12c2ccc(cc2Oc2c1ccc(c2)O)O
Calculated Properties
JChem
Acid pKa
8.71901
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
3.216778
LogD (pH = 7.4)
3.1965818
Log P
3.217039
Molar Refractivity
150.49
Polarizability
57.115776
Polar Surface Area
168.77
Rotatable Bonds
18
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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