Structure Database (LMSD)
Common Name
4,7-diepi-4-A4-NeuroP
Systematic Name
(R,E)-4-hydroxy-6-((1S,5R)-2-oxo-5-((2Z,5Z,8Z)-undeca-2,5,8-trien-1-yl)cyclopent-3-en-1-yl)hex-5-enoic acid
Synonyms
- (4R)-4-A4-NeuroP[7S,11R]
LM ID
LMFA04010397
Formula
Exact Mass
Calculate m/z
358.21441
Sum Composition
Status
Active (generated by computational methods)
3D model of 4,7-diepi-4-A4-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)
UBHADOIVPSTTIO-SWEJCODVSA-N
InChi (Click to copy)
InChI=1S/C22H30O4/c1-2-3-4-5-6-7-8-9-10-11-18-12-16-21(24)20(18)15-13-19(23)14-17-22(25)26/h3-4,6-7,9-10,12-13,15-16,18-20,23H,2,5,8,11,14,17H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,15-13+/t18-,19+,20+/m1/s1
SMILES (Click to copy)
C(CC[C@@H](O)/C=C/[C@@H]1C(=O)C=C[C@H]1C/C=C\C/C=C\C/C=C\CC)(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
1
Aromatic Rings
0
Rotatable Bonds
12
Van der Waals Molecular Volume
393.48
Topological Polar Surface Area
74.6
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
4.67
Molar Refractivity
105.22
Admin
Created at
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Updated at
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