Molecule

ID:3108

General Information
Structure
MolImage
Molecular Formula
C₈₁H₁₅₈O₁₇P₂
Molecular Mass
1466.058542
Exact Mass
1465.09742686
Charge
0
InChI
InChI=1S/C81H158O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h75-77,82H,5-74H2,1-4H3,(H,87,88)(H,89,90)/t76-,77-/m1/s1
InChIKey
XVTUQDWPJJBEHJ-KZCWQMDCSA-N
Canonic Smiles
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC(CO[P@](=O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)O)O)O)COC(=O)CCCCCCCCCCCCCCCCC
Isomeric Smiles
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC(O)CO[P@@](=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
Calculated Properties
JChem
Acid pKa
1.5897377
H Acceptors
9
H Donor
3
LogD (pH = 5.5)
22.566038
LogD (pH = 7.4)
22.517506
Log P
27.269667
Molar Refractivity
406.9097
Polarizability
163.80548
Polar Surface Area
236.95
Rotatable Bonds
86
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
8.97
LOG S
-7.35
Solubility (Water)
6.62e-05 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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