Molecule

ID:129582

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₈O₆
Molecular Mass
424.48622
Exact Mass
424.18858862
Charge
0
InChI
InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3/t15-,23+/m1/s1
InChIKey
XRYVAQQLDYTHCL-CMJOXMDJSA-N
Canonic Smiles
CC(=CC[C@@H](C(=C)C)Cc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1O)O)O)C
Isomeric Smiles
[C@@H](CC=C(C)C)(Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O)C(=C)C
Calculated Properties
JChem
LogD (pH = 7.4)
5.75
LogD (pH = 5.5)
5.82
Log P
5.82
Rotatable Bonds
6
H Donor
4
H Acceptors
6
Lipinski's Rule of Five
false
Acid pKa
8.18
Polar Surface Area
107.22
Polarizability
44.58
Molar Refractivity
120.19
LOG S
-5.29
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
References
Bioactivity
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