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17-epi-Ethynyl Estradiol

CAT: 0572-TRC-E685095-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E685095-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
4717-38-8
Synonyms
19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol; 17-epi-Ethynylestradiol; 17α-Estradiol, 17-ethynyl-; 17β-Ethynylestradiol; 19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol (17β-Ethinylestradiol); Ethinylestradiol Imp. A (EP)
Hazard Statement
Harmful if swallowed; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@]2(O)C#C
Molecular Formula
C20 H24 O2
Molecular Weight
296.4
InChI
InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20-/m1/s1
Additionnal Information
IUPAC name: (8R,9S,13S,14S,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

17beta-Ethinylestradiol
CAS Number4717-38-8
PubChem CID145760
IUPAC Name(8R,9S,13S,14S,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
Molecular FormulaC20H24O2
Molecular Weight296.4
XLogP3.7
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count22
Formal Charge0
Complexity505
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]2(C#C)O)CCC4=C3C=CC(=C4)O
InChI
InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20-/m1/s1
InChIKey
BFPYWIDHMRZLRN-SWBPCFCJSA-N
Chemical Structure
2D Structure
2D structure of 17beta-Ethinylestradiol
CAS: 4717-38-8
CID: 145760
Formula: C20H24O2
MW: 296.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight296.4
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass296.177630004
Monoisotopic Mass296.177630004
Topological Polar Surface Area40.5 Ų
Heavy Atom Count22
Formal Charge0
Complexity505
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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Alternative Products

CatalogName
sc-49677217-epi-Ethynyl Estradiol
ESS0019-01Epi-Ethynyl Estradiol
412126-0117-Dehydroxy-dehydro 17-epi-Ethynyl Estradiol
426512-013-O-Acetyl 17-Dehydroxy-dehydro 17-epi-Ethynyl Estradiol
sc-211486Ethynyl Estradiol 17-Acetate
AR-E01891-0117-epi Estradiol Valerate
TSW-00730-01Ethynyl estradiol 17-β-D-glucuronide
sc-4828602-Methoxy-17α-ethynyl Estradiol
AR-E10463-0117-alpha-Ethynyl Estradiol-3, 17-Disulfate
RM-E191851-01Estradiol Valerate Impurity 1 (17-Epi Estradiol Valerate)

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