Structure Database (LMSD)
Common Name
16,16-dimethyl-PGE1
Systematic Name
9-oxo-11R,15S-dihydroxy-16,16-dimethyl-13E-prostaenoic acid
Synonyms
- 16,16-dimethyl-Prostaglandin E1
LM ID
LMFA03010057
Formula
Exact Mass
Calculate m/z
382.271925
Sum Composition
Status
Active
3D model of 16,16-dimethyl-PGE1
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)
RQOFITYRYPQNLL-ZWSAOQBFSA-N
InChi (Click to copy)
InChI=1S/C22H38O5/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h12-13,16-17,19-20,24-25H,4-11,14-15H2,1-3H3,(H,26,27)/b13-12+/t16-,17-,19-,20-/m1/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](O)C(C)(C)CCCC)[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
1
Aromatic Rings
0
Rotatable Bonds
13
Van der Waals Molecular Volume
412.83
Topological Polar Surface Area
94.83
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
4.68
Molar Refractivity
107.43
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Created at
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Updated at
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