Structure Database (LMSD)
Common Name
2-Methoxyestradiol-17beta
Systematic Name
2-methoxy-estra-1,3,5(10)-triene-3,17β-diol
Synonyms
LM ID
LMST02010035
Formula
Exact Mass
Calculate m/z
302.188195
Sum Composition
Status
Active
3D model of 2-Methoxyestradiol-17beta
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)
CQOQDQWUFQDJMK-SSTWWWIQSA-N
InChi (Click to copy)
InChI=1S/C19H26O3/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/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1
SMILES (Click to copy)
[C@]12([H])CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CCC1C=C(C(OC)=CC2=1)O)O
References
Other Databases
Wikipedia
KEGG ID
HMDB ID
CHEBI ID
PubChem CID
Cayman ID
PDB ID
GuidePharm ID
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
4
Aromatic Rings
1
Rotatable Bonds
1
Van der Waals Molecular Volume
295.37
Topological Polar Surface Area
49.69
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
3.90
Molar Refractivity
85.79
Reactions
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Created at
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Updated at
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