Molecule

ID:3082

General Information
Structure
MolImage
Molecular Formula
C₄₃H₈₉O₆P
Molecular Mass
733.136921
Exact Mass
732.6396772
Charge
0
InChI
InChI=1S/C43H89O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-43H,11-34H2,1-10H3,(H2,44,45,46)/t37-,38+,39+,40-,41-,42+,43-/m0/s1
InChIKey
UKQGAMWGTOTQPC-NARORWSISA-N
Canonic Smiles
C[C@@H](CCC[C@@H](CCC[C@H](CCCC(C)C)C)C)CCOC[C@@H](COP(=O)(O)O)OCC[C@@H](CCC[C@H](CCC[C@@H](CCCC(C)C)C)C)C
Isomeric Smiles
CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCOC[C@@H](COP(=O)(O)O)OCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C
Calculated Properties
JChem
Acid pKa
1.2468324
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
12.499146
LogD (pH = 7.4)
11.426147
Log P
14.937272
Molar Refractivity
215.4514
Polarizability
86.157196
Polar Surface Area
85.22
Rotatable Bonds
36
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
9.73
LOG S
-7.16
Solubility (Water)
5.11e-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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