Molecule

ID:132500

General Information
Structure
MolImage
Molecular Formula
C₂₆H₄₂NNaO₅
Molecular Mass
471.60515
Exact Mass
471.29606773
Charge
0
InChI
InChI=1S/C26H43NO5.Na/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29;/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32);/q;+1/p-1/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-;/m1./s1
InChIKey
AAYACJGHNRIFCT-YRJJIGPTSA-M
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)NCC(=O)[O-])C)C)O)C.[Na+]
Isomeric Smiles
C[C@H](CCC(=O)NCC(=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
LogD (pH = 7.4)
-0.67
LogD (pH = 5.5)
0.88
Log P
2.61
Rotatable Bonds
6
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
3.77
Polar Surface Area
109.69
Polarizability
51.68
Molar Refractivity
132.91
LOG S
-5.24
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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