Structure Database (LMSD)
Common Name
2-docosyl-3-hydroxy-36,37-epoxy-38-methyl-hexapentacontanoic acid
Systematic Name
2-docosyl-3-hydroxy-36,37-epoxy-38-methyl-hexapentacontanoic acid
Synonyms
LM ID
LMFA01160117
Formula
Exact Mass
Calculate m/z
1169.20036
Sum Composition
Status
Active
3D model of 2-docosyl-3-hydroxy-36,37-epoxy-38-methyl-hexapentacontanoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
String Representations
InChiKey (Click to copy)
BVRFFYPCXGIMNE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C79H156O4/c1-4-6-8-10-12-14-16-18-20-22-23-36-39-43-47-51-55-59-63-67-71-75(79(81)82)76(80)72-68-64-60-56-52-48-44-40-37-34-32-30-28-26-24-25-27-29-31-33-35-38-41-45-49-53-57-61-65-69-73-77-78(83-77)74(3)70-66-62-58-54-50-46-42-21-19-17-15-13-11-9-7-5-2/h74-78,80H,4-73H2,1-3H3,(H,81,82)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCC1OC1C(C)CCCCCCCCCCCCCCCCCC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
83
Rings
1
Aromatic Rings
0
Rotatable Bonds
74
Van der Waals Molecular Volume
1395.42
Topological Polar Surface Area
70.06
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
28.66
Molar Refractivity
371.03
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Created at
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Updated at
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