Structure Database (LMSD)
Common Name
5-epi-5-E2t-IsoP
Systematic Name
(R,E)-5-hydroxy-7-((1S,2R,3R)-3-hydroxy-2-((Z)-oct-2-en-1-yl)-5-oxocyclopentyl)hept-6-enoic acid
Synonyms
- (5R,11R)-5-E2-IsoP[8S,12R]
LM ID
LMFA03110172
Formula
Exact Mass
Calculate m/z
352.224975
Sum Composition
Status
Active (generated by computational methods)
3D model of 5-epi-5-E2t-IsoP
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
CGZQBRAFJZQQFI-KFVDZBPCSA-N
InChi (Click to copy)
InChI=1S/C20H32O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-18,21-22H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16-,17+,18-/m1/s1
SMILES (Click to copy)
C(CCC[C@@H](O)/C=C/[C@@H]1C(=O)C[C@@H](O)[C@@H]1C/C=C\CCCCC)(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
1
Aromatic Rings
0
Rotatable Bonds
12
Van der Waals Molecular Volume
375.59
Topological Polar Surface Area
94.83
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
3.82
Molar Refractivity
98.17
Admin
Created at
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Updated at
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