Structure Database (LMSD)
Common Name
ent-14-epi-14-F4t-NeuroP
Systematic Name
(Z)-6-((1S,2R,3S,5R)-3,5-dihydroxy-2-((S,1E,5Z,8Z)-3-hydroxyundeca-1,5,8-trien-1-yl)cyclopentyl)hex-4-enoic acid
Synonyms
- (8R,10S,14S)-14-F4-NeuroP[7S,11R]
LM ID
LMFA04010098
Formula
Exact Mass
Calculate m/z
378.240625
Sum Composition
Status
Active (generated by computational methods)
3D model of ent-14-epi-14-F4t-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)
SNPJCMSWLFPGRU-YLLIJGBYSA-N
InChi (Click to copy)
InChI=1S/C22H34O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-6-,9-7-,15-14+/t17-,18-,19+,20+,21-/m0/s1
SMILES (Click to copy)
C(CC/C=C\C[C@@H]1[C@H](O)C[C@H](O)[C@@H]1/C=C/[C@@H](O)C/C=C\C/C=C\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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