Structure Database (LMSD)
Common Name
17-phenyl-trinor-PGF2alpha isopropyl ester
Systematic Name
isopropyl 9S,11R,15S-trihydroxy-17-phenyl-18,19,20-trinor-5Z,13E-prostadienoate
Synonyms
- 17-phenyl-trinor-Prostaglandin F2alpha isopropyl ester
- Bimatoprost isopropyl ester
LM ID
LMFA03010124
Formula
Exact Mass
Calculate m/z
430.271925
Sum Composition
Status
Active
3D model of 17-phenyl-trinor-PGF2alpha isopropyl ester
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)
JGZRPRSJSQLFBO-FWPUOYPASA-N
InChi (Click to copy)
InChI=1S/C26H38O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,16-17,19,21-25,27-29H,4,9,12-15,18H2,1-2H3/b8-3-,17-16+/t21-,22+,23+,24-,25+/m0/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](O)CCC2C=CC=CC=2)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC(C)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
2
Aromatic Rings
1
Rotatable Bonds
13
Van der Waals Molecular Volume
450.85
Topological Polar Surface Area
86.99
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
5.11
Molar Refractivity
124.40
Admin
Created at
-
Updated at
2nd Feb 2024