Molecule

ID:133727

General Information
Structure
MolImage
Molecular Formula
C₄₁H₈₀O₁₆P₂
Molecular Mass
891.011822
Exact Mass
890.49215974
Charge
0
InChI
InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/t33-,36+,37+,38-,39-,40-,41+/m1/s1
InChIKey
SZPQTEWIRPXBTC-KFOWTEFUSA-N
Canonic Smiles
CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@@H]([C@H]([C@H]1O)OP(=O)(O)O)O)O
Isomeric Smiles
CCCCCCCCCCCCCCCC(=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)O)O)O)OC(=O)CCCCCCCCCCCCCCC
Calculated Properties
JChem
Acid pKa
1.0756804
H Acceptors
11
H Donor
7
LogD (pH = 5.5)
4.0637617
LogD (pH = 7.4)
2.9112437
Log P
8.87049
Molar Refractivity
221.4407
Polarizability
89.7429
Polar Surface Area
256.04
Rotatable Bonds
40
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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