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
Main
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
References
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
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Updated at
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