Structure Database (LMSD)
Common Name
ent-4,11-diepi-11-E4t-NeuroP
Systematic Name
3-((1S,2S,3R)-3-hydroxy-2-((R,1E,5Z,8E,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl)-5-oxocyclopentyl)propanoic acid
Synonyms
LM ID
LMFA04010325
Formula
Exact Mass
Calculate m/z
376.224975
Sum Composition
Status
Active (generated by computational methods)
3D model of ent-4,11-diepi-11-E4t-NeuroP
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
String Representations
InChiKey (Click to copy)
SNNNEKANAIMPFW-GUVQUAHISA-N
InChi (Click to copy)
InChI=1S/C22H32O5/c1-2-3-4-5-6-7-8-9-10-11-17(23)12-13-18-19(14-15-22(26)27)21(25)16-20(18)24/h3-4,6-7,9-10,12-13,17-20,23-24H,2,5,8,11,14-16H2,1H3,(H,26,27)/b4-3-,7-6+,10-9-,13-12+/t17-,18+,19+,20-/m1/s1
SMILES (Click to copy)
C(CC[C@@H]1C(=O)C[C@@H](O)[C@H]1/C=C/[C@H](O)C/C=C\C/C=C/C/C=C\CC)(=O)O
Other Databases
PubChem CID
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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