Molecule

ID:107842

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₁NO₉
Molecular Mass
537.55774
Exact Mass
537.19988158
Charge
0
InChI
InChI=1S/C22H25NO6.C7H6O3/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16;8-6-4-2-1-3-5(6)7(9)10/h7,9-11,16H,6,8H2,1-5H3,(H,23,24);1-4,8H,(H,9,10)/t16-;/m0./s1
InChIKey
FJDBYGKCGURUGE-NTISSMGPSA-N
Canonic Smiles
OC(=O)c1ccccc1O.COc1c(OC)cc2c(c1OC)c1ccc(c(=O)cc1[C@H](CC2)NC(=O)C)OC
Isomeric Smiles
OC(=O)c1c(O)cccc1.COc1ccc2c(cc1=O)[C@H](CCc1cc(OC)c(OC)c(OC)c21)NC(=O)C
Calculated Properties
JChem
Acid pKa
15.057998
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.4619873
LogD (pH = 7.4)
1.4619886
Log P
1.4619886
Molar Refractivity
111.3756
Polarizability
41.70993
Polar Surface Area
83.09
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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