Molecule

ID:131738

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₅NaO₈
Molecular Mass
486.53037
Exact Mass
486.22296236
Charge
0
InChI
InChI=1S/C25H36O8.Na/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31;/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31);/q;+1/p-1/t14?,15?,16?,17-,18+,19+,20-,21?,23-,24?,25?;/m0./s1
InChIKey
JUXKYFINRYJTDA-CLDJTUICSA-M
Canonic Smiles
O=C1CCC2(C(=C1)CCC1C2CCC2(C1CC[C@@H]2O[C@H]1OC(C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O)C)C.[Na+]
Isomeric Smiles
CC12CCC3C(C1CC[C@@H]2O[C@@H]1[C@H]([C@@H]([C@H](C(O1)C(=O)[O-])O)O)O)CCC1=CC(=O)CCC31C.[Na+]
Calculated Properties
JChem
Acid pKa
3.6274605
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
0.046001736
LogD (pH = 7.4)
-1.4184029
Log P
1.9148622
Molar Refractivity
127.5476
Polarizability
46.71854
Polar Surface Area
136.35
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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