Molecule

ID:3947

General Information
Structure
MolImage
Molecular Formula
C₂₆H₄₅NO₇S
Molecular Mass
515.703
Exact Mass
515.29167379
Charge
0
InChI
InChI=1S/C26H45NO7S/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)/t15-,16-,17+,18+,19+,20+,21-,22-,24+,25+,26-/m1/s1
InChIKey
WBWWGRHZICKQGZ-GIHLXUJPSA-N
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
Isomeric Smiles
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
Calculated Properties
JChem
Acid pKa
-1.0602118
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-1.4568411
LogD (pH = 7.4)
-1.4568797
Log P
-0.533411
Molar Refractivity
132.1945
Polarizability
53.46433
Polar Surface Area
144.16
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.79
LOG S
-3.83
Solubility (Water)
7.71e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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