Molecule

ID:4464

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₄O₉
Molecular Mass
408.39916
Exact Mass
408.14203235
Charge
0
InChI
InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17-,18+,19-,20-/m1/s1
InChIKey
FPUXKXIZEIDQKW-VKMVSBOZSA-N
Canonic Smiles
O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4(C2)[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)C2)O
Calculated Properties
JChem
Acid pKa
11.767949
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.33678335
LogD (pH = 7.4)
0.336765
Log P
0.3367836
Molar Refractivity
90.1745
Polarizability
37.710293
Polar Surface Area
128.59
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.21
LOG S
-2.13
Solubility (Water)
3.05e+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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