Structure Database (LMSD)
Common Name
testolic acid
Systematic Name
13-hydroxy-3-oxo-13,17-secoandrost-4-en-17-oic acid
Synonyms
- Testolate
- testolic acid
LM ID
LMST02020081
Formula
Exact Mass
Calculate m/z
320.19876
Sum Composition
Status
Active
3D model of testolic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
KMUJXIPRPXRPTP-DZBHQSCQSA-N
InChi (Click to copy)
InChI=1S/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/t14-,15+,16+,18+,19+/m1/s1
SMILES (Click to copy)
[C@]12([C@@]3(C)CCC(=O)C=C3CC[C@@]1([H])[C@]([H])(CCC(O)=O)[C@](O)(C)CC2)[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
3
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
327.42
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
3.62
Molar Refractivity
87.37
Admin
Created at
-
Updated at
-