Structure Database (LMSD)
Common Name
2-eicosyl-3-hydroxy-32-methoxy-33-methyl-nonatetracontanoic acid
Systematic Name
2-eicosyl-3-hydroxy-32-methoxy-33-methyl-nonatetracontanoic acid
Synonyms
LM ID
LMFA01160053
Formula
Exact Mass
Calculate m/z
1059.09081
Sum Composition
Status
Active
3D model of 2-eicosyl-3-hydroxy-32-methoxy-33-methyl-nonatetracontanoic 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)
YDFAPGXSEXMEDL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C71H142O4/c1-5-7-9-11-13-15-17-19-21-22-33-36-40-44-48-52-56-60-64-68(71(73)74)69(72)65-61-57-53-49-45-41-37-34-31-29-27-25-23-24-26-28-30-32-35-38-42-46-50-54-58-62-66-70(75-4)67(3)63-59-55-51-47-43-39-20-18-16-14-12-10-8-6-2/h67-70,72H,5-66H2,1-4H3,(H,73,74)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
75
Rings
0
Aromatic Rings
0
Rotatable Bonds
67
Van der Waals Molecular Volume
1269.38
Topological Polar Surface Area
66.76
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
25.50
Molar Refractivity
335.72
Admin
Created at
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Updated at
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