Molecule

ID:4465

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₄O₁₀
Molecular Mass
424.39856
Exact Mass
424.13694697
Charge
0
InChI
InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11+,15+,17+,18+,19-,20-/m1/s1
InChIKey
SQOJOAFXDQDRGF-MMQTXUMRSA-N
Canonic Smiles
O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4([C@H]2O)[C@H](OC3=O)C[C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C
Isomeric Smiles
C1(=O)O[C@@H]2[C@]([C@@H]1C)([C@@]13[C@]4([C@@]5([C@H](O1)OC(=O)[C@@H]5O)[C@@H](C[C@H]4OC3=O)C(C)(C)C)[C@H]2O)O
Calculated Properties
JChem
Acid pKa
11.709941
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-0.5822128
LogD (pH = 7.4)
-0.5822338
Log P
-0.58221257
Molar Refractivity
91.382
Polarizability
38.405952
Polar Surface Area
148.82
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.49
LOG S
-1.91
Solubility (Water)
5.21e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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