Molecule

ID:131470

General Information
Structure
MolImage
Molecular Formula
C₁₉H₃₁NaO₇S
Molecular Mass
426.50001
Exact Mass
426.16881861
Charge
0
InChI
InChI=1S/C19H28O5S.Na.2H2O/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18;;;/h3,13-16H,4-11H2,1-2H3,(H,21,22,23);;2*1H2/q;+1;;/p-1/t13-,14-,15-,16-,18-,19-;;;/m0.../s1
InChIKey
NLNMKDUYGPNWAO-OXNWJOIVSA-M
Canonic Smiles
O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)[O-].O.O.[Na+]
Isomeric Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C1[C@@]3(CC[C@@H](C1)OS(=O)(=O)[O-])C.O.O.[Na+]
Calculated Properties
JChem
Acid pKa
-1.3632755
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.0403061
LogD (pH = 7.4)
1.0402923
Log P
3.4166908
Molar Refractivity
93.529
Polarizability
37.88267
Polar Surface Area
83.5
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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