Structure Database (LMSD)
Common Name
ent-5,8-diepi-5-J2-IsoP
Systematic Name
(S,E)-5-hydroxy-7-((R,E)-2-((Z)-oct-2-en-1-ylidene)-3-oxocyclopentyl)hept-6-enoic acid
Synonyms
- (5S)-5-J2-IsoP[8S,12S]
LM ID
LMFA03110277
Formula
Exact Mass
Calculate m/z
334.21441
Sum Composition
Status
Active (generated by computational methods)
3D model of ent-5,8-diepi-5-J2-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)
SOBQKRZRYGOIMU-JTJBGNMOSA-N
InChi (Click to copy)
InChI=1S/C20H30O4/c1-2-3-4-5-6-7-10-18-16(13-15-19(18)22)12-14-17(21)9-8-11-20(23)24/h6-7,10,12,14,16-17,21H,2-5,8-9,11,13,15H2,1H3,(H,23,24)/b7-6-,14-12+,18-10+/t16-,17-/m0/s1
SMILES (Click to copy)
C(CCC[C@H](O)/C=C/[C@H]1CCC(=O)/C/1=C/C=C\CCCCC)(=O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
1
Aromatic Rings
0
Rotatable Bonds
11
Van der Waals Molecular Volume
364.16
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
4.49
Molar Refractivity
96.24
Admin
Created at
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Updated at
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