Structure Database (LMSD)
Common Name
ent-7,10-diepi-4-Fc-NeuroP
Systematic Name
(S,4Z,8E)-9-((1R,2R,3S,5R)-3,5-dihydroxy-2-((2Z,5Z)-octa-2,5-dien-1-yl)cyclopentyl)-7-hydroxynona-4,8-dienoic acid
Synonyms
- (7S,11R,13S)-7-F4-NeuroP[10R,14R]
LM ID
LMFA04010036
Formula
Exact Mass
Calculate m/z
378.240625
Sum Composition
Status
Active (generated by computational methods)
3D model of ent-7,10-diepi-4-Fc-NeuroP
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
HLOKCEDYFAXGRQ-JMHARTAASA-N
InChi (Click to copy)
InChI=1S/C22H34O5/c1-2-3-4-5-6-9-12-18-19(21(25)16-20(18)24)15-14-17(23)11-8-7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-7-,9-6-,15-14+/t17-,18+,19+,20-,21+/m0/s1
SMILES (Click to copy)
C(CC/C=C\C[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\C/C=C\CC)(=O)O
References
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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