Molecule

ID:4466

General Information
Structure
Molecular Formula
C₂₀H₂₄O₁₁
Molecular Mass
440.39796
Exact Mass
440.13186159
Charge
0
InChI
InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9+,10-,11+,15+,17+,18-,19-,20-/m1/s1
InChIKey
AMOGMTLMADGEOQ-DTDWCABLSA-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@@H]([C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C)O
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@H]([C@H]4OC3=O)O)C(C)(C)C)[C@H]2O)O
Calculated Properties
JChem
Acid pKa
11.704632
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-1.5791627
LogD (pH = 7.4)
-1.5791839
Log P
-1.5791625
Molar Refractivity
92.6665
Polarizability
39.107513
Polar Surface Area
169.05
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.24
LOG S
-1.69
Solubility (Water)
8.99e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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