Structure Database (LMSD)
Common Name
ent-7,14-diepi-14-A4-NeuroP
Systematic Name
(Z)-6-((1R,2S)-2-((S,1E,5Z,8Z)-3-hydroxyundeca-1,5,8-trien-1-yl)-5-oxocyclopent-3-en-1-yl)hex-4-enoic acid
Synonyms
- (14S)-14-A4-NeuroP[7R,11S]
LM ID
LMFA04010440
Formula
Exact Mass
Calculate m/z
358.21441
Sum Composition
Status
Active (generated by computational methods)
3D model of ent-7,14-diepi-14-A4-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)
BMQKFEYQTUWADQ-XDSMXIGPSA-N
InChi (Click to copy)
InChI=1S/C22H30O4/c1-2-3-4-5-6-8-11-19(23)16-14-18-15-17-21(24)20(18)12-9-7-10-13-22(25)26/h3-4,6-9,14-20,23H,2,5,10-13H2,1H3,(H,25,26)/b4-3-,8-6-,9-7-,16-14+/t18-,19-,20+/m0/s1
SMILES (Click to copy)
C(CC/C=C\C[C@H]1C(=O)C=C[C@@H]1/C=C/[C@@H](O)C/C=C\C/C=C\CC)(=O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
1
Aromatic Rings
0
Rotatable Bonds
12
Van der Waals Molecular Volume
393.48
Topological Polar Surface Area
74.6
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
4.67
Molar Refractivity
105.22
Admin
Created at
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Updated at
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