Molecule

ID:4326

General Information
Structure
MolImage
Molecular Formula
C₄₈H₉₃NO₁₂S
Molecular Mass
908.31652
Exact Mass
907.64184842
Charge
0
InChI
InChI=1S/C48H93NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(55)49-40(41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-59-48-45(54)46(61-62(56,57)58)44(53)43(38-50)60-48/h34,36,40-46,48,50-54H,3-33,35,37-39H2,1-2H3,(H,49,55)(H,56,57,58)/b36-34+/t40-,41+,42+,43+,44-,45+,46-,48+/m0/s1
InChIKey
QTTLKKFUOJQIRB-JOLIRYOJSA-N
Canonic Smiles
CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O)O
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC
Calculated Properties
JChem
Acid pKa
-1.8473978
H Acceptors
11
H Donor
7
LogD (pH = 5.5)
9.458594
LogD (pH = 7.4)
9.45858
Log P
10.092887
Molar Refractivity
246.481
Polarizability
99.19771
Polar Surface Area
212.31
Rotatable Bonds
43
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.57
LOG S
-6.18
Solubility (Water)
5.99e-04 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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