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2-Methoxy estrone

CAT: 0926-FM25178-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-FM25178-01Size:10 mg
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CAS Number
362-08-3
Synonyms
3-Hydroxy-2-methoxyestra-1,3,5 (10) -trien-17-one;2-Hydroxyestrone 2-methyl ether;2-Methoxy-3-hydroxyestra-1,3,5 (10) -trien-17-one
Smiles
C[C@]12CC[C@H]3[C@H] ([C@@H]1CCC2=O) CCC4=CC (=C (C=C34) OC) O
Molecular Formula
C19H24O3
Molecular Weight
300.39 g/mol
Controlled
No

Chemical Information

2-Methoxyestrone

2-methoxyestrone is a 17-oxo steroid that is estrone in which the hydrogen at position 2 has been replaced by a methoxy group. It has a role as a mouse metabolite and a human metabolite. It is a phenolic steroid, a 17-oxo steroid, a member of phenols, an aromatic ether, an alicyclic ketone and a 3-hydroxy steroid. It is functionally related to an estrone.

CAS Number362-08-3
PubChem CID440624
IUPAC Name(8R,9S,13S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Molecular FormulaC19H24O3
Molecular Weight300.4
XLogP3.1
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count22
Formal Charge0
Complexity462
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)O
InChI
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
InChIKey
WHEUWNKSCXYKBU-QPWUGHHJSA-N
Chemical Structure
2D Structure
2D structure of 2-Methoxyestrone
CAS: 362-08-3
CID: 440624
Formula: C19H24O3
MW: 300.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight300.4
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass300.17254462
Monoisotopic Mass300.17254462
Topological Polar Surface Area46.5 Ų
Heavy Atom Count22
Formal Charge0
Complexity462
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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TRC-M226137-1MG4-Methoxy Estrone-13C,d3
sc-3110444-Methoxy-13C, d3-estrone
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