Structure Database (LMSD)
Common Name
(2R)-2-[(1R)-1-hydroxy-18-{(1S,2R)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}octadecyl]hexacosanoic acid
Systematic Name
(2R)-2-[(1R)-1-hydroxy-18-{(1S,2R)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}octadecyl]hexacosanoic acid
Synonyms
LM ID
LMFA01160014
Formula
Exact Mass
Calculate m/z
1253.29426
Sum Composition
Status
Active
3D model of (2R)-2-[(1R)-1-hydroxy-18-{(1S,2R)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}octadecyl]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)
AAIWMXAOKUXQTP-XAJBLSMSSA-N
InChi (Click to copy)
InChI=1S/C85H168O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-63-69-75-82(85(87)88)83(86)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-80-78-81(80)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-84(89-4)79(3)72-66-60-54-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h79-84,86H,5-78H2,1-4H3,(H,87,88)/t79-,80-,81+,82+,83+,84-/m0/s1
SMILES (Click to copy)
C(CCCCCCC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)CCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O)O
References
Calculated Physicochemical Properties
Heavy Atoms
89
Rings
1
Aromatic Rings
0
Rotatable Bonds
79
Van der Waals Molecular Volume
1499.22
Topological Polar Surface Area
66.76
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
30.43
Molar Refractivity
398.10
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Created at
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Updated at
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