Structure Database (LMSD)
Common Name
16-Ketoestradiol
Systematic Name
3,17β-dihydroxy-estra-1,3,5(10)-trien-16-one
Synonyms
- 16-oxoestradiol
LM ID
LMST02010047
Formula
Exact Mass
Calculate m/z
286.156895
Sum Composition
Status
Active
3D model of 16-Ketoestradiol
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
References
String Representations
InChiKey (Click to copy)
KJDGFQJCHFJTRH-YONAWACDSA-N
InChi (Click to copy)
InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,17,19,21H,2,4,6-7,9H2,1H3/t13-,14-,15+,17+,18+/m1/s1
SMILES (Click to copy)
[C@@]12([H])CCC3C=C(O)C=CC=3[C@@]1([H])CC[C@]1(C)[C@@H](O)C(=O)C[C@@]21[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
21
Rings
4
Aromatic Rings
1
Rotatable Bonds
0
Van der Waals Molecular Volume
275.43
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
3.07
Molar Refractivity
79.63
Admin
Created at
-
Updated at
22nd Mar 2024