Molecule

ID:119283

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₅NaO₆
Molecular Mass
454.53157
Exact Mass
454.23313312
Charge
0
InChI
InChI=1S/C25H36O6.Na/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29;/h15,17-20H,3-14H2,1-2H3,(H,28,29);/q;+1/p-1/t15-,17-,18-,19-,20+,24-,25-;/m0./s1
InChIKey
BFQDICGJHAONBN-ZWYAOUBDSA-M
Canonic Smiles
[O-]C(=O)CCC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCC(=O)C2.[Na+]
Isomeric Smiles
[C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](CC(=O)CC4)CC3)C)CC2)CC[C@@H]1C(=O)COC(=O)CCC(=O)[O-])C.[Na+]
Calculated Properties
JChem
Acid pKa
3.742547
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.8854797
LogD (pH = 7.4)
0.3553506
Log P
3.643179
Molar Refractivity
124.4627
Polarizability
45.214462
Polar Surface Area
100.57
Rotatable Bonds
7
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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