Molecule

ID:131721

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₂NaO₉
Molecular Mass
487.49525
Exact Mass
487.19440189
Charge
0
InChI
InChI=1S/C24H32O9.Na/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29;/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31);
InChIKey
OMEVKFHIFIXRHB-UHFFFAOYSA-N
Canonic Smiles
OC1C(O)C(Oc2ccc3c(c2)CCC2C3CCC3(C2CC(C3O)O)C)OC(C1O)C(=O)O.[Na]
Isomeric Smiles
CC12CCC3c4ccc(cc4CCC3C1CC(C2O)O)OC1C(C(C(C(O1)C(=O)O)O)O)O.[Na]
Calculated Properties
JChem
Acid pKa
3.3003244
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-1.4597431
LogD (pH = 7.4)
-2.7032347
Log P
0.7228042
Molar Refractivity
113.278
Polarizability
45.547123
Polar Surface Area
156.91
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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