Structure Database (LMSD)
Common Name
2-Methoxyestrone
Systematic Name
2-methoxy,3-hydroxy-estra-1,3,5(10)-trien-17-one
Synonyms
LM ID
LMST02010033
Formula
Exact Mass
Calculate m/z
300.172545
Sum Composition
Status
Active
3D model of 2-Methoxyestrone
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)
WHEUWNKSCXYKBU-QPWUGHHJSA-N
InChi (Click to copy)
InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1
SMILES (Click to copy)
[C@]12([H])CC[C@]3(C)C(CC[C@@]3([H])[C@]1([H])CCC1C=C(C(OC)=CC2=1)O)=O
References
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
4
Aromatic Rings
1
Rotatable Bonds
1
Van der Waals Molecular Volume
292.73
Topological Polar Surface Area
46.53
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
3.83
Molar Refractivity
84.28
Reactions
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Admin
Created at
-
Updated at
9th Jun 2022