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
Status
Active
Exact Mass
Calculate m/z
300.172545
Formula
Abbrev




Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID

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

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Created at
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Updated at
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