Structure Database (LMSD)
Common Name
ent-16-epi-13-F4c-NeuroP
Systematic Name
(R,4Z,7Z,10Z,14E)-15-((1R,2R,3S,5R)-2-ethyl-3,5-dihydroxycyclopentyl)-13-hydroxypentadeca-4,7,10,14-tetraenoic acid
Synonyms
- (13R,17R,19S)-13-F4-NeuroP[16R,20R]
LM ID
LMFA04010076
Formula
Exact Mass
Calculate m/z
378.240625
Sum Composition
Status
Active (generated by computational methods)
3D model of ent-16-epi-13-F4c-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)
BGXODHLJNXZNNX-CKNDACAVSA-N
InChi (Click to copy)
InChI=1S/C22H34O5/c1-2-18-19(21(25)16-20(18)24)15-14-17(23)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-21,23-25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+/t17-,18-,19-,20+,21-/m1/s1
SMILES (Click to copy)
C(CC/C=C\C/C=C\C/C=C\C[C@@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC)(=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
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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