Molecule

ID:132606

General Information
Structure
MolImage
Molecular Formula
C₂₄H₄₀NaO₄
Molecular Mass
415.56177
Exact Mass
415.28242904
Charge
0
InChI
InChI=1S/C24H40O4.Na/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26;/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28);/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-;/m1./s1
InChIKey
DOVZGADDWOFQEZ-OICFXQLMSA-N
Canonic Smiles
O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C.[Na]
Isomeric Smiles
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2[C@@H](C[C@H]2[C@@]1(CC[C@H](C2)O)C)O)C.[Na]
Calculated Properties
JChem
Acid pKa
4.595946
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.7592297
LogD (pH = 7.4)
0.98345095
Log P
3.7133055
Molar Refractivity
109.2738
Polarizability
43.768806
Polar Surface Area
77.76
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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