Structure database (LMSD)

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LM IDLMST02010052
Common Name2-Methoxyestradiol-3-methylether
Systematic Name-
Synonyms-
Exact Mass
316.2038 (neutral)    Calculate m/z:
FormulaC20H28O3
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC18 steroids (estrogens) and derivatives [ST0201]
PubChem CID11301534
HMDB IDHMDB0000344
InChIKeyAVCFXYYRWRZONV-BKRJIHRRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H28O3/c1-20-9-8-13-14(16(20)6-7-19(20)21)5-4-12-10-17(22-2)18(23-3)1
1-15(12)13/h10-11,13-14,16,19,21H,4-9H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1
SMILES[C@]12(CCC3C=C(OC)C(OC)=CC=3[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings4Aromatic Rings1Rotatable Bonds2
 van der Waals
Molecular Volume
312.67Topological Polar
Surface Area
38.69Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP4.21Molar
Refractivity
90.68