Molecule

ID:133325

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₂NaO₅S
Molecular Mass
419.53055
Exact Mass
419.18681441
Charge
0
InChI
InChI=1S/C21H32O5S.Na/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3;/h4,15-19H,5-12H2,1-3H3,(H,23,24,25);/t15-,16-,17+,18-,19-,20-,21+;/m0./s1
InChIKey
DUBUGTJRMPFLOO-UTNKIXDHSA-N
Canonic Smiles
CC(=O)[C@H]1CC[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.[Na]
Isomeric Smiles
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC=C2[C@@]1(CC[C@@H](C2)OS(=O)(=O)O)C)C.[Na]
Calculated Properties
JChem
Acid pKa
-1.3632754
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2599596
LogD (pH = 7.4)
1.2599456
Log P
3.6363442
Molar Refractivity
103.7485
Polarizability
41.663044
Polar Surface Area
80.67
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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