Structure Database (LMSD)
Common Name
(2R)-2-[(1R)-1-hydroxy-19-{(1R,2R)-2-[(2R,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl}nonadecyl]hexacosanoic acid
Systematic Name
(2R)-2-[(1R)-1-hydroxy-19-{(1R,2R)-2-[(2R,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl}nonadecyl]hexacosanoic acid
Synonyms
LM ID
LMFA01160015
Formula
Exact Mass
Calculate m/z
1295.34121
Sum Composition
Status
Active
3D model of (2R)-2-[(1R)-1-hydroxy-19-{(1R,2R)-2-[(2R,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl}nonadecyl]hexacosanoic 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)
WKMCKGUOFOKHPR-DYTYEKQISA-N
InChi (Click to copy)
InChI=1S/C88H174O4/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-34-41-47-53-59-65-71-77-84(88(90)91)86(89)78-72-66-60-54-48-42-35-31-30-33-40-46-52-58-64-70-76-83-80-85(83)81(3)74-68-62-56-50-44-38-36-37-43-49-55-61-67-73-79-87(92-5)82(4)75-69-63-57-51-45-39-32-23-21-19-17-15-13-11-9-7-2/h81-87,89H,6-80H2,1-5H3,(H,90,91)/t81-,82+,83-,84-,85-,86-,87+/m1/s1
SMILES (Click to copy)
C(CCCCCCCC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)CCCCCCC[C@@H](C)[C@H]1C[C@H]1CCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O)O
References
Calculated Physicochemical Properties
Heavy Atoms
92
Rings
1
Aromatic Rings
0
Rotatable Bonds
81
Van der Waals Molecular Volume
1551.12
Topological Polar Surface Area
66.76
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
31.45
Molar Refractivity
411.88
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Created at
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Updated at
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