Molecule

ID:133721

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-AWGZLWLLSA-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
LogD (pH = 7.4)
-8.19
LogD (pH = 5.5)
-5.70
Log P
1.63
Rotatable Bonds
26
H Donor
8
H Acceptors
13
Lipinski's Rule of Five
false
Acid pKa
0.63
Polar Surface Area
302.57
Polarizability
69.52
Molar Refractivity
158.70
LOG S
-2.63
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation