Molecule

ID:103473

General Information
Structure
MolImage
Molecular Formula
C₄₅H₈₇O₁₃P
Molecular Mass
867.138241
Exact Mass
866.58842947
Charge
0
InChI
InChI=1S/C45H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40-45,48-52H,3-36H2,1-2H3,(H,53,54)
InChIKey
FQZQXPXKJFOAGE-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OC1C(O)C(O)C(C(C1O)O)O)O
Isomeric Smiles
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC
Calculated Properties
JChem
Acid pKa
1.8332553
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
8.417542
LogD (pH = 7.4)
8.396206
Log P
10.77233
Molar Refractivity
228.9718
Polarizability
92.689415
Polar Surface Area
209.51
Rotatable Bonds
42
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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