Structure Database (LMSD)
Systematic Name
3-hydroxy-estra-1,3,5(10),6,8-pentaen-17-one
Synonyms
LM ID
LMST02010007
Formula
Exact Mass
Calculate m/z
266.13068
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)
PDRGHUMCVRDZLQ-WMZOPIPTSA-N
InChi (Click to copy)
InChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1
SMILES (Click to copy)
C1C2C3CC[C@]4(C)C(=O)CC[C@@]4([H])C=3C=CC=2C=C(O)C=1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
20
Rings
4
Aromatic Rings
2
Rotatable Bonds
0
Van der Waals Molecular Volume
250.46
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
3.94
Molar Refractivity
79.02
Admin
Created at
-
Updated at
-