Structure Database (LMSD)
Common Name
8-epi-8-F3t-IsoP
Systematic Name
8R,12S,14R-trihydroxy-5Z,9E,17Z-prostatrienoic acid-cyclo[11S,15R]
Synonyms
LM ID
LMFA03110359
Formula
Exact Mass
Calculate m/z
352.224976
Sum Composition
Status
Curated
3D model of 8-epi-8-F3t-IsoP
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
String Representations
InChiKey (Click to copy)
KNYRCWXIALLYKC-VFLINEEXSA-N
InChi (Click to copy)
InChI=1S/C20H32O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16-,17+,18-,19+/m1/s1
SMILES (Click to copy)
C(CCC/C=C\C[C@@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CC)(=O)O
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
1
Aromatic Rings
Rotatable Bonds
11
Van der Waals Molecular Volume
375.59
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
3.68
Molar Refractivity
99.59
Admin
Created at
8th May 2025
Updated at
8th May 2025