Molecule

ID:102746

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₉NaO₄
Molecular Mass
414.55383
Exact Mass
414.27460401
Charge
0
InChI
InChI=1S/C24H40O4.Na/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;/m1./s1
InChIKey
FHHPUSMSKHSNKW-SMOYURAASA-M
Canonic Smiles
O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)[O-])C)C)C.[Na+]
Isomeric Smiles
C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]1[C@H]2CC[C@H]2[C@@]1(CC[C@H](C2)O)C)O)C.[Na+]
Calculated Properties
JChem
LogD (pH = 7.4)
1.11
LogD (pH = 5.5)
2.89
Log P
3.79
Rotatable Bonds
4
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
4.65
Polar Surface Area
80.59
Polarizability
45.92
Molar Refractivity
120.03
LOG S
-4.63
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
References
Bioactivity
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