Structure Database (LMSD)
Common Name
(2R)-2-[(1R)-1-hydroxy-16-{(1R,2S)-2-[(20S)-20-methyl-19-oxooctatriacontyl]cyclopropyl}hexadecyl]hexacosanoic acid
Systematic Name
(2R)-2-[(1R)-1-hydroxy-16-{(1R,2S)-2-[(20S)-20-methyl-19-oxooctatriacontyl]cyclopropyl}hexadecyl]hexacosanoic acid
Synonyms
LM ID
LMFA01160005
Formula
Exact Mass
Calculate m/z
1239.27861
Sum Composition
Status
Active
3D model of (2R)-2-[(1R)-1-hydroxy-16-{(1R,2S)-2-[(20S)-20-methyl-19-oxooctatriacontyl]cyclopropyl}hexadecyl]hexacosanoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
String Representations
InChiKey (Click to copy)
LQRWPROGZHUOSE-ZTRAQNFOSA-N
InChi (Click to copy)
InChI=1S/C84H166O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-32-38-44-50-56-62-68-74-81(84(87)88)83(86)76-70-64-58-52-46-40-34-37-43-49-55-61-67-73-80-77-79(80)72-66-60-54-48-42-36-31-28-29-33-39-45-51-57-63-69-75-82(85)78(3)71-65-59-53-47-41-35-30-21-19-17-15-13-11-9-7-5-2/h78-83,85-86H,4-77H2,1-3H3,(H,87,88)/t78-,79-,80+,81+,82-,83+/m0/s1
SMILES (Click to copy)
C(CCCCCCC[C@H](O)[C@@H](C)CCCCCCCCCCCCCCCCCC)CCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
88
Rings
1
Aromatic Rings
0
Rotatable Bonds
78
Van der Waals Molecular Volume
1481.92
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
29.77
Molar Refractivity
393.31
Admin
Created at
-
Updated at
-