Structure Database (LMSD)
Common Name
ent-10,17-diepi-17-F4c-NeuroP
Systematic Name
(4Z,7Z)-9-((1R,2R,3S,5R)-3,5-dihydroxy-2-((S,1E,5Z)-3-hydroxyocta-1,5-dien-1-yl)cyclopentyl)nona-4,7-dienoic acid
Synonyms
- (11R,13S,17S)-17-F4-NeuroP[10R,14R]
LM ID
LMFA04010112
Formula
Exact Mass
Calculate m/z
378.240625
Sum Composition
Status
Active (generated by computational methods)
3D model of ent-10,17-diepi-17-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)
DSZPTRJZWQQVFK-OTIYRWDQSA-N
InChi (Click to copy)
InChI=1S/C22H34O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18+,19+,20+,21-/m0/s1
SMILES (Click to copy)
C(CC/C=C\C/C=C\C[C@H]1[C@H](O)C[C@H](O)[C@@H]1/C=C/[C@@H](O)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
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Updated at
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