Structure Database (LMSD)
Common Name
7,14-diepi-14-D4t-NeuroP
Systematic Name
(Z)-6-((1R,2R,5S)-5-hydroxy-2-((R,1E,5Z,8Z)-3-hydroxyundeca-1,5,8-trien-1-yl)-3-oxocyclopentyl)hex-4-enoic acid
Synonyms
LM ID
LMFA04010228
Formula
Exact Mass
Calculate m/z
376.224975
Sum Composition
Status
Active (generated by computational methods)
3D model of 7,14-diepi-14-D4t-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)
QDNLJXBCTCRCRZ-MNZZISJESA-N
InChi (Click to copy)
InChI=1S/C22H32O5/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/h3-4,6-9,14-15,17-20,23-24H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-6-,9-7-,15-14+/t17-,18-,19-,20+/m1/s1
SMILES (Click to copy)
C(CC/C=C\C[C@H]1[C@@H](O)CC(=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
404.91
Topological Polar Surface Area
94.83
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
4.16
Molar Refractivity
107.21
Admin
Created at
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Updated at
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