Structure Database (LMSD)
Common Name
8-F2t-IsoP
Systematic Name
8S,12S,14R-trihydroxy-5Z,9E-prostadienoic acid-cyclo[11S,15R]
Synonyms
- (8S,12S,14R)-8-F2-IsoP[11S,15R]
LM ID
LMFA03110025
Formula
Exact Mass
Calculate m/z
354.240625
Sum Composition
Status
Active (generated by computational methods)
3D model of 8-F2t-IsoP
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)
MZYZWZXTHYCVHQ-XNTKLVSTSA-N
InChi (Click to copy)
InChI=1S/C20H34O5/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/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17-,18+,19-/m0/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]1CCCCC)(=O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
1
Aromatic Rings
0
Rotatable Bonds
12
Van der Waals Molecular Volume
378.23
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
3.90
Molar Refractivity
99.68
Admin
Created at
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Updated at
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