Structure Database (LMSD)
Common Name
16,16-dimethyl-PGA1
Systematic Name
9-oxo-15R-hydroxy-16,16-dimethyl-10Z,13E-prostadienoic acid
Synonyms
- 16,16-dimethyl-Prostaglandin A1
LM ID
LMFA03010085
Formula
Exact Mass
Calculate m/z
364.26136
Sum Composition
Status
Active
3D model of 16,16-dimethyl-PGA1
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
String Representations
InChiKey (Click to copy)
CTQQHQGBBMYJPT-DZFVFWAGSA-N
InChi (Click to copy)
InChI=1S/C22H36O4/c1-4-5-16-22(2,3)20(24)15-13-17-12-14-19(23)18(17)10-8-6-7-9-11-21(25)26/h12-15,17-18,20,24H,4-11,16H2,1-3H3,(H,25,26)/b15-13+/t17-,18-,20-/m1/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](O)C(C)(C)CCCC)C=CC(=O)[C@@H]1CCCCCCC(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
1
Aromatic Rings
0
Rotatable Bonds
13
Van der Waals Molecular Volume
401.40
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
5.20
Molar Refractivity
105.43
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Created at
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Updated at
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