Molecule

ID:102753

General Information
Structure
MolImage
Molecular Formula
C₂₆H₄₄NNaO₇S
Molecular Mass
537.68483
Exact Mass
537.27361803
Charge
0
InChI
InChI=1S/C26H45NO7S.Na/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29;/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);/q;+1/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;/m1./s1
InChIKey
JAJWGJBVLPIOOH-IZYKLYLVSA-M
Canonic Smiles
O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCS(=O)(=O)[O-])C)C)O)C.[Na+]
Isomeric Smiles
[Na+].[O-]S(=O)(=O)CCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@@H]([C@@]4([C@@H](C[C@H](O)CC4)C[C@H]3O)C)C[C@H](O)[C@]12C
Calculated Properties
JChem
LogD (pH = 7.4)
-1.46
LogD (pH = 5.5)
-1.46
Log P
-0.24
Rotatable Bonds
7
H Donor
4
H Acceptors
7
Lipinski's Rule of Five
false
Acid pKa
-0.88
Polar Surface Area
146.99
Polarizability
57.06
Molar Refractivity
131.07
LOG S
-2.82
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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