Structure Database (LMSD)
Common Name
2-eicosyl-3-hydroxy-32-methoxy-33-methyl-henpentacontanoic acid
Systematic Name
2-eicosyl-3-hydroxy-32-methoxy-33-methyl-henpentacontanoic acid
Synonyms
LM ID
LMFA01160054
Formula
Exact Mass
Calculate m/z
1087.12211
Sum Composition
Status
Active
3D model of 2-eicosyl-3-hydroxy-32-methoxy-33-methyl-henpentacontanoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
String Representations
InChiKey (Click to copy)
MJRVUYFCLHEIAV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C73H146O4/c1-5-7-9-11-13-15-17-19-21-23-34-38-42-46-50-54-58-62-66-70(73(75)76)71(74)67-63-59-55-51-47-43-39-35-32-30-28-26-24-25-27-29-31-33-36-40-44-48-52-56-60-64-68-72(77-4)69(3)65-61-57-53-49-45-41-37-22-20-18-16-14-12-10-8-6-2/h69-72,74H,5-68H2,1-4H3,(H,75,76)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
77
Rings
0
Aromatic Rings
0
Rotatable Bonds
69
Van der Waals Molecular Volume
1303.98
Topological Polar Surface Area
66.76
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
26.28
Molar Refractivity
344.95
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Created at
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Updated at
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