Molecule

ID:2751

General Information
Structure
MolImage
Molecular Formula
C₃₉H₆₈NO₈P
Molecular Mass
709.932881
Exact Mass
709.46825477
Charge
0
InChI
InChI=1S/C39H68NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h3,5,8,10-11,13-14,16,18,20,37H,4,6-7,9,12,15,17,19,21-36,40H2,1-2H3,(H,43,44)/b5-3+,10-8+,13-11+,16-14+,20-18+/t37-/m0/s1
InChIKey
MABRTXOVHMDVAT-LNOVHSNCSA-N
Canonic Smiles
NCCO[P@@](=O)(OC[C@@H](OC(=O)CCCCCCC/C=C/C/C=C/CCC)COC(=O)CCCCCC/C=C/CC/C=C/CC/C=C/C)O
Isomeric Smiles
CCC/C=C/C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCC/C=C/CC/C=C/CC/C=C/C)CO[P@@](=O)(O)OCCN
Calculated Properties
JChem
Acid pKa
1.8688003
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
9.530404
LogD (pH = 7.4)
9.529473
Log P
9.530444
Molar Refractivity
205.7889
Polarizability
79.50697
Polar Surface Area
134.38
Rotatable Bonds
36
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
7.88
LOG S
-6.82
Solubility (Water)
1.07e-04 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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