Molecule

ID:4221

General Information
Structure
MolImage
Molecular Formula
C₄₈H₉₁NO₁₁S
Molecular Mass
890.30124
Exact Mass
889.63128374
Charge
0
InChI
InChI=1S/C48H91NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h17-18,35,37,41-43,45-48,50-51,53-54H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b18-17-,37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1
InChIKey
ZZQWQNAZXFNSEP-JCOQVFCVSA-N
Canonic Smiles
CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O)O
Isomeric Smiles
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC
Calculated Properties
JChem
LogD (pH = 7.4)
9.97
LogD (pH = 5.5)
9.97
Log P
10.56
Rotatable Bonds
42
H Donor
6
H Acceptors
10
Lipinski's Rule of Five
false
Acid pKa
-1.91
Polar Surface Area
192.08
Polarizability
109.49
Molar Refractivity
246.11
LOG S
-14.91
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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