Structure Database (LMSD)
Common Name
2-eicosyl-3-hydroxy-40-methoxy-41-methyl-heptapentacontanoic acid
Systematic Name
2-eicosyl-3-hydroxy-40-methoxy-41-methyl-heptapentacontanoic acid
Synonyms
LM ID
LMFA01160059
Formula
Exact Mass
Calculate m/z
1171.21601
Sum Composition
Status
Active
3D model of 2-eicosyl-3-hydroxy-40-methoxy-41-methyl-heptapentacontanoic 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)
AVLSNHTXOMLAIN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C79H158O4/c1-5-7-9-11-13-15-17-19-21-22-41-44-48-52-56-60-64-68-72-76(79(81)82)77(80)73-69-65-61-57-53-49-45-42-39-37-35-33-31-29-27-25-23-24-26-28-30-32-34-36-38-40-43-46-50-54-58-62-66-70-74-78(83-4)75(3)71-67-63-59-55-51-47-20-18-16-14-12-10-8-6-2/h75-78,80H,5-74H2,1-4H3,(H,81,82)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
83
Rings
0
Aromatic Rings
0
Rotatable Bonds
75
Van der Waals Molecular Volume
1407.78
Topological Polar Surface Area
66.76
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
28.62
Molar Refractivity
372.66
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Created at
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Updated at
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