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2-Methoxy-17Alpha-ethynyl Estradiol

CAT: 0572-TRC-M262555-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M262555-2.5MGSize:2.5 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
22415-44-7
Synonyms
(17α)-2-Methoxy-19-norpregna-1,3,5(10)-trien-20-yne-3,17-diol; 2-Methoxy-19-nor-17α-pregna-1,3,5(10)-trien-20-yne-3,17-dioll; 17α-Ethynyl-2-methoxyestradiol; 2-Methoxy-17α-ethynylestradiol;
Hazard Statement
Harmful if swallowed.
Purity
>95% (HPLC)
Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=C(C=C34)OC)O
Molecular Formula
C21H26O3
Molecular Weight
326.43
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

2-Methoxy-17alpha-ethynylestradiol

RN given refers to (17alpha)-isomer

CAS Number22415-44-7
PubChem CID68572
IUPAC Name(8R,9S,13S,14S,17R)-17-ethynyl-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
Molecular FormulaC21H26O3
Molecular Weight326.4
XLogP3.6
Topological Polar Surface Area49.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity551
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=C(C=C34)OC)O
InChI
InChI=1S/C21H26O3/c1-4-21(23)10-8-17-15-6-5-13-11-18(22)19(24-3)12-16(13)14(15)7-9-20(17,21)2/h1,11-12,14-15,17,22-23H,5-10H2,2-3H3/t14-,15+,17-,20-,21-/m0/s1
InChIKey
NRGDXTWZJCEVEB-PVHGPHFFSA-N
Chemical Structure
2D Structure
2D structure of 2-Methoxy-17alpha-ethynylestradiol
CAS: 22415-44-7
CID: 68572
Formula: C21H26O3
MW: 326.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight326.4
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass326.18819469
Monoisotopic Mass326.18819469
Topological Polar Surface Area49.7 Ų
Heavy Atom Count24
Formal Charge0
Complexity551
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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