Molecule

ID:134115

General Information
Structure
MolImage
Molecular Formula
C₂₅H₅₀O₂₂P₄
Molecular Mass
826.546344
Exact Mass
826.17441976
Charge
0
InChI
InChI=1S/C25H50O22P4/c1-3-5-7-9-11-13-18(26)41-15-17(43-19(27)14-12-10-8-6-4-2)16-42-51(39,40)47-22-20(28)23(44-48(30,31)32)25(46-50(36,37)38)24(21(22)29)45-49(33,34)35/h17,20-25,28-29H,3-16H2,1-2H3,(H,39,40)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38)/t17-,20+,21+,22-,23+,24-,25-/m1/s1
InChIKey
ANFYVAHJWGJYAT-QLCNXWICSA-N
Canonic Smiles
CCCCCCCC(=O)O[C@@H](COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)COC(=O)CCCCCCC
Isomeric Smiles
CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OC(=O)CCCCCCC
Calculated Properties
JChem
LogD (pH = 7.4)
-12.18
LogD (pH = 5.5)
-8.36
Log P
1.51
Rotatable Bonds
28
H Donor
9
H Acceptors
15
Lipinski's Rule of Five
false
Acid pKa
0.38
Polar Surface Area
349.10
Polarizability
73.89
Molar Refractivity
169.57
LOG S
-1.15
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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