Structure Database (LMSD)
Common Name
ent-4,7-diepi-4-Ft-NeuroP
Systematic Name
(S,E)-6-((1S,2S,3S,5R)-3,5-dihydroxy-2-((2Z,5Z,8Z)-undeca-2,5,8-trien-1-yl)cyclopentyl)-4-hydroxyhex-5-enoic acid
Synonyms
- (4S,8R,10S)-4-F4-NeuroP[7S,11S]
LM ID
LMFA04010021
Formula
Exact Mass
Calculate m/z
378.240625
Sum Composition
Status
Active (generated by computational methods)
3D model of ent-4,7-diepi-4-Ft-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)
XAFFULPVQSAGOV-BBTWMDNCSA-N
InChi (Click to copy)
InChI=1S/C22H34O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-21,23-25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,14-12+/t17-,18+,19+,20+,21-/m1/s1
SMILES (Click to copy)
C(CC[C@H](O)/C=C/[C@@H]1[C@H](O)C[C@H](O)[C@H]1C/C=C\C/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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