Molecule

ID:2039

General Information
Structure
MolImage
Molecular Formula
C₄₆H₉₄O₁₁P₂--
Molecular Mass
885.179482
Exact Mass
884.62713709
Charge
-2
InChI
InChI=1S/C46H96O11P2/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-31-53-35-46(36-57-59(51,52)56-34-45(47)33-55-58(48,49)50)54-32-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h37-47H,11-36H2,1-10H3,(H,51,52)(H2,48,49,50)/p-2/t39-,40+,41+,42-,43-,44+,45-,46+/m0/s1
InChIKey
TZXJQSKPTCRGCA-UBSVREFJSA-L
Canonic Smiles
C[C@@H](CCC[C@@H](CCC[C@H](CCCC(C)C)C)C)CCOC[C@H](COP(=O)(OC[C@H](COP(=O)(O)[O-])O)[O-])OCC[C@@H](CCC[C@H](CCC[C@@H](CCCC(C)C)C)C)C
Isomeric Smiles
CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCOC[C@H](COP(=O)([O-])OC[C@@H](O)COP(=O)(O)[O-])OCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C
Calculated Properties
JChem
Acid pKa
1.354939
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
9.114727
LogD (pH = 7.4)
8.207355
Log P
13.871229
Molar Refractivity
240.818
Polarizability
97.21021
Polar Surface Area
166.87
Rotatable Bonds
42
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
7.77
LOG S
-6.52
Solubility (Water)
2.79e-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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