Molecule

ID:4301

General Information
Structure
Molecular Formula
C₃₇H₆₉O₈P
Molecular Mass
672.912721
Exact Mass
672.4730058
Charge
0
InChI
InChI=1S/C37H69O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,35H,3-13,15,19-34H2,1-2H3,(H2,40,41,42)/b16-14-,18-17-/t35-/m0/s1
InChIKey
ABDVMXLJKAKVKI-DATDAJMQSA-N
Canonic Smiles
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)O
Isomeric Smiles
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCC
Calculated Properties
JChem
Acid pKa
1.317406
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
9.617164
LogD (pH = 7.4)
8.595532
Log P
12.044822
Molar Refractivity
190.007
Polarizability
74.77388
Polar Surface Area
119.36
Rotatable Bonds
36
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
8.73
LOG S
-6.92
Solubility (Water)
8.06e-05 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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