Molecule

ID:134101

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-LNNNXZRXSA-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
LogD (pH = 7.4)
2.91
LogD (pH = 5.5)
4.06
Log P
8.87
Rotatable Bonds
40
H Donor
7
H Acceptors
11
Lipinski's Rule of Five
false
Acid pKa
1.08
Polar Surface Area
256.04
Polarizability
98.53
Molar Refractivity
221.44
LOG S
-10.31
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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