Structure Database (LMSD)
Systematic Name
3-oxo-13,17-secoandrost-4-ene-17,13α-lactone
Synonyms
LM ID
LMST02020061
Formula
Exact Mass
Calculate m/z
302.188195
Sum Composition
Status
Active
3D model of
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)
CNIXJDVUMXTEKX-DZBHQSCQSA-N
InChi (Click to copy)
InChI=1S/C19H26O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h11,14-16H,3-10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1
SMILES (Click to copy)
[C@]12([H])CC[C@]3(C)OC(CC[C@@]3([H])[C@]1([H])CCC1=CC(CC[C@]21C)=O)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
4
Aromatic Rings
0
Rotatable Bonds
0
Van der Waals Molecular Volume
306.27
Topological Polar Surface Area
45.44
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
3
logP
4.10
Molar Refractivity
83.61
Admin
Created at
-
Updated at
-