Molecule

ID:132988

General Information
Structure
MolImage
Molecular Formula
C₂₆H₄₆NNaO₇S
Molecular Mass
539.70071
Exact Mass
539.2892681
Charge
0
InChI
InChI=1S/C26H45NO6S.Na.H2O/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3;;/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);;1H2/q;+1;/p-1/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-;;/m1../s1
InChIKey
OLPIZAYYAVQETM-GGPRKOIFSA-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)NCCS(=O)(=O)[O-])C)C)C.O.[Na+]
Isomeric Smiles
C[C@H](CCC(=O)NCCS(=O)(=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.O.[Na+]
Calculated Properties
JChem
Acid pKa
-0.94335264
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.14807612
LogD (pH = 7.4)
-0.14811489
Log P
0.84671533
Molar Refractivity
129.4803
Polarizability
52.698177
Polar Surface Area
126.76
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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