Structure Database (LMSD)
Common Name
4,11-diepi-11-F4t-NeuroP
Systematic Name
3-((1R,2R,3S,5R)-3,5-dihydroxy-2-((S,1E,5Z,8E,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl)cyclopentyl)propanoic acid
Synonyms
- (5R,7S,11S)-11-F4-NeuroP[4R,8R]
LM ID
LMFA04010064
Formula
Exact Mass
Calculate m/z
378.240625
Sum Composition
Status
Active (generated by computational methods)
3D model of 4,11-diepi-11-F4t-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)
DNRXFBURLSLQSW-YBDYCUDZSA-N
InChi (Click to copy)
InChI=1S/C22H34O5/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/h3-4,6-7,9-10,12-13,17-21,23-25H,2,5,8,11,14-16H2,1H3,(H,26,27)/b4-3-,7-6+,10-9-,13-12+/t17-,18+,19+,20-,21+/m0/s1
SMILES (Click to copy)
C(CC[C@H]1[C@H](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
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
-
Updated at
-