Structure Database (LMSD)
Common Name
2-tetracosyl-3-hydroxy-28,29-epoxy-30-methyl-hexatetracontanoic acid
Systematic Name
2-tetracosyl-3-hydroxy-28,29-epoxy-30-methyl-hexatetracontanoic acid
Synonyms
LM ID
LMFA01160101
Formula
Exact Mass
Calculate m/z
1057.07516
Sum Composition
Status
Active
3D model of 2-tetracosyl-3-hydroxy-28,29-epoxy-30-methyl-hexatetracontanoic 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)
HWRQBHGEZJEFQR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C71H140O4/c1-4-6-8-10-12-14-16-18-20-21-22-23-26-29-32-35-39-43-47-51-55-59-63-67(71(73)74)68(72)64-60-56-52-48-44-40-36-33-30-27-24-25-28-31-34-37-41-45-49-53-57-61-65-69-70(75-69)66(3)62-58-54-50-46-42-38-19-17-15-13-11-9-7-5-2/h66-70,72H,4-65H2,1-3H3,(H,73,74)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCC1OC1C(C)CCCCCCCCCCCCCCCC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
75
Rings
1
Aromatic Rings
0
Rotatable Bonds
66
Van der Waals Molecular Volume
1257.02
Topological Polar Surface Area
70.06
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
25.54
Molar Refractivity
334.10
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Created at
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Updated at
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