Structure Database (LMSD)
Common Name
2-eicosyl-3-hydroxy-36-methoxy-37-methyl-tripentacontanoic acid
Systematic Name
2-eicosyl-3-hydroxy-36-methoxy-37-methyl-tripentacontanoic acid
Synonyms
LM ID
LMFA01160056
Formula
Exact Mass
Calculate m/z
1115.15341
Sum Composition
Status
Active
3D model of 2-eicosyl-3-hydroxy-36-methoxy-37-methyl-tripentacontanoic 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)
NAEXEWAUQGBNAH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C75H150O4/c1-5-7-9-11-13-15-17-19-21-22-37-40-44-48-52-56-60-64-68-72(75(77)78)73(76)69-65-61-57-53-49-45-41-38-35-33-31-29-27-25-23-24-26-28-30-32-34-36-39-42-46-50-54-58-62-66-70-74(79-4)71(3)67-63-59-55-51-47-43-20-18-16-14-12-10-8-6-2/h71-74,76H,5-70H2,1-4H3,(H,77,78)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
79
Rings
0
Aromatic Rings
0
Rotatable Bonds
71
Van der Waals Molecular Volume
1338.58
Topological Polar Surface Area
66.76
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
27.06
Molar Refractivity
354.19
Admin
Created at
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Updated at
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