Molecule

ID:136331

General Information
Structure
Molecular Formula
C₂₁H₃₁NaO₅S
Molecular Mass
420.50791968
Exact Mass
420.18569905
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);/q;+1/p-1/t15-,16-,17+,18-,19-,20-,21+;/m0./s1/i1+1,13+1;
InChIKey
QQVJEIZJHDPTSH-IGMBMRLASA-M
Canonic Smiles
[13CH3][13C](=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
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[13C](=O)[13CH3])CC=C1[C@@]3(CC[C@@H](C1)OS(=O)(=O)[O-])C.[Na+]
Calculated Properties
JChem
Acid pKa
-1.3632754
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.2599596
LogD (pH = 7.4)
1.2599456
Log P
3.6363442
Molar Refractivity
102.6268
Polarizability
41.550674
Polar Surface Area
83.5
Rotatable Bonds
3
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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