Structure Database (LMSD)
Common Name
13-epi-20-F4c-NeuroP
Systematic Name
(4Z,7Z,10Z)-12-((1S,2S,3R,5S)-3,5-dihydroxy-2-((S,E)-3-hydroxypent-1-en-1-yl)cyclopentyl)dodeca-4,7,10-trienoic acid
Synonyms
- (14S,16R,20S)-20-F4-NeuroP[13S,17S]
LM ID
LMFA04010137
Formula
Exact Mass
Calculate m/z
378.240625
Sum Composition
Status
Active (generated by computational methods)
3D model of 13-epi-20-F4c-NeuroP
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)
CJWASNYUTHNACM-HNBZDMJUSA-N
InChi (Click to copy)
InChI=1S/C22H34O5/c1-2-17(23)14-15-19-18(20(24)16-21(19)25)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-21,23-25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+/t17-,18-,19-,20-,21+/m0/s1
SMILES (Click to copy)
C(CC/C=C\C/C=C\C/C=C\C[C@@H]1[C@@H](O)C[C@@H](O)[C@H]1/C=C/[C@@H](O)CC)(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
1
Aromatic Rings
0
Rotatable Bonds
12
Van der Waals Molecular Volume
407.55
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
4.23
Molar Refractivity
108.73
Admin
Created at
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Updated at
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