Structure Database (LMSD)
Common Name
Ethyl-(5R,12S)-diacetoxy-(6E,8E,10E,14Z)-eicosatetraenoate
Systematic Name
Ethyl-(5R,12S)-diacetoxy-(6E,8E,10E,14Z)-eicosa-(6,8,10,14)-tetraenoate
Synonyms
- (5R,12S)-diacetoxy-(6E,8E,10E,14Z)-eicosatetraenoic acid ethyl ester
LM ID
LMFA03000016
Formula
Exact Mass
Calculate m/z
448.28249
Sum Composition
Status
Active
3D model of Ethyl-(5R,12S)-diacetoxy-(6E,8E,10E,14Z)-eicosatetraenoate
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)
CFOKTLVIDOPRCS-ZJLGDSPKSA-N
InChi (Click to copy)
InChI=1S/C26H40O6/c1-5-7-8-9-10-13-17-24(31-22(3)27)18-14-11-12-15-19-25(32-23(4)28)20-16-21-26(29)30-6-2/h10-15,18-19,24-25H,5-9,16-17,20-21H2,1-4H3/b12-11+,13-10-,18-14+,19-15+/t24-,25-/m1/s1
SMILES (Click to copy)
C(CCC[C@H](OC(C)=O)/C=C/C=C/C=C/[C@H](OC(C)=O)C/C=C\CCCCC)(=O)OCC
References
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
0
Aromatic Rings
0
Rotatable Bonds
20
Van der Waals Molecular Volume
492.62
Topological Polar Surface Area
78.90
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
6
logP
6.64
Molar Refractivity
128.43
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Created at
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Updated at
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