Structure Database (LMSD)
Common Name
2-eicosyl-3-hydroxy-40-oxo-41-methyl-nonapentacontanoic acid
Systematic Name
2-eicosyl-3-hydroxy-40-oxo-41-methyl-nonapentacontanoic acid
Synonyms
LM ID
LMFA01160087
Formula
Exact Mass
Calculate m/z
1183.21601
Sum Composition
Status
Active
3D model of 2-eicosyl-3-hydroxy-40-oxo-41-methyl-nonapentacontanoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
JKRURHOUECGVCE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C80H158O4/c1-4-6-8-10-12-14-16-18-20-22-41-45-49-53-57-61-65-69-73-77(80(83)84)79(82)75-71-67-63-59-55-51-47-43-40-38-36-34-32-30-28-26-24-23-25-27-29-31-33-35-37-39-42-46-50-54-58-62-66-70-74-78(81)76(3)72-68-64-60-56-52-48-44-21-19-17-15-13-11-9-7-5-2/h76-77,79,82H,4-75H2,1-3H3,(H,83,84)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCCCCCC)C)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
84
Rings
0
Aromatic Rings
0
Rotatable Bonds
76
Van der Waals Molecular Volume
1422.44
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
28.67
Molar Refractivity
375.59
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Created at
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Updated at
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