Structure Database (LMSD)
Common Name
ent-10,17-diepi-17-D4t-NeuroP
Systematic Name
(4Z,7Z)-9-((1S,2S,5R)-5-hydroxy-2-((S,1E,5Z)-3-hydroxyocta-1,5-dien-1-yl)-3-oxocyclopentyl)nona-4,7-dienoic acid
Synonyms
LM ID
LMFA04010241
Formula
Exact Mass
Calculate m/z
376.224975
Sum Composition
Status
Active (generated by computational methods)
3D model of ent-10,17-diepi-17-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)
WGWLXYZABPWUEU-HCVLEGMNSA-N
InChi (Click to copy)
InChI=1S/C22H32O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-20,23-24H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18-,19-,20+/m0/s1
SMILES (Click to copy)
C(CC/C=C\C/C=C\C[C@@H]1[C@H](O)CC(=O)[C@H]1/C=C/[C@@H](O)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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