Molecule

ID:133302

General Information
Structure
MolImage
Molecular Formula
C₂₅H₄₉O₁₉P₃
Molecular Mass
746.566443
Exact Mass
746.20808924
Charge
0
InChI
InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,20-,21+,22+,23-,24-,25-/m1/s1
InChIKey
XLNCEHRXXWQMPK-MJUMVPIBSA-N
Canonic Smiles
CCCCCCCC(=O)O[C@@H](COP(=O)(O[C@@H]1[C@H](O)[C@H](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)O)O)OC(=O)CCCCCCC
Calculated Properties
JChem
Acid pKa
0.62676716
H Acceptors
13
H Donor
8
LogD (pH = 5.5)
-5.695914
LogD (pH = 7.4)
-8.189437
Log P
1.6338252
Molar Refractivity
158.6976
Polarizability
65.17116
Polar Surface Area
302.57
Rotatable Bonds
26
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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