Molecule

ID:128717

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₂O₁₃
Molecular Mass
540.51378
Exact Mass
540.18429108
Charge
0
InChI
InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14-,18+,20+,21-,22+,24-,25-/m0/s1
InChIKey
RFWGABANNQMHMZ-ZCHJGGQASA-N
Canonic Smiles
OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H](/C/2=C\C)CC(=O)OCCc2ccc(c(c2)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
O=C(OCCc1ccc(O)c(O)c1)C[C@H]1/C(=C\C)/[C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO
Calculated Properties
JChem
LogD (pH = 7.4)
0.11
LogD (pH = 5.5)
0.11
Log P
0.11
Rotatable Bonds
11
H Donor
6
H Acceptors
11
Lipinski's Rule of Five
false
Acid pKa
9.28
Polar Surface Area
201.67
Polarizability
53.96
Molar Refractivity
128.22
LOG S
-1.42
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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