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4-Methyl Ethynyl Estradiol

CAT: 0572-TRC-M304965-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M304965-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
155683-61-7
Synonyms
(17α)-4-Methyl-19-norpregna-1,3,5(10)-trien-20-yne-3,17-diol (9CI); 4-Methyl Ethynyl Estradiol; 4-Methyl-19-nor-17α-pregna-1,3,5(10)-trien-20-yne-3,17-diol (4-Methyl-ethinylestradiol); Ethinylestradiol Imp K. (EP)
Hazard Statement
Harmful if swallowed; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
Cc1c(O)ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@@H]3CCc12
Molecular Formula
C21 H26 O2
Molecular Weight
310.43
InChI
InChI=1S/C21H26O2/c1-4-21(23)12-10-18-17-6-5-14-13(2)19(22)8-7-15(14)16(17)9-11-20(18,21)3/h1,7-8,16-18,22-23H,5-6,9-12H2,2-3H3/t16-,17-,18+,20+,21+/m1/s1
Additionnal Information
IUPAC name: (8R,9S,13S,14S,17R)-17-ethynyl-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

4-Methyl-ethinylestradiol
CAS Number155683-61-7
PubChem CID71587537
IUPAC Name(8R,9S,13S,14S,17R)-17-ethynyl-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
Molecular FormulaC21H26O2
Molecular Weight310.4
XLogP4
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity533
SMILES
CC1=C(C=CC2=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C#C)O)C)O
InChI
InChI=1S/C21H26O2/c1-4-21(23)12-10-18-17-6-5-14-13(2)19(22)8-7-15(14)16(17)9-11-20(18,21)3/h1,7-8,16-18,22-23H,5-6,9-12H2,2-3H3/t16-,17-,18+,20+,21+/m1/s1
InChIKey
GJUXDWYIPYRJJU-SACAXFFCSA-N
Chemical Structure
2D Structure
2D structure of 4-Methyl-ethinylestradiol
CAS: 155683-61-7
CID: 71587537
Formula: C21H26O2
MW: 310.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight310.4
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass310.193280068
Monoisotopic Mass310.193280068
Topological Polar Surface Area40.5 Ų
Heavy Atom Count23
Formal Charge0
Complexity533
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
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282412-011-Methyl ethynyl estradiol
282411-0118-Methyl ethynyl estradiol
sc-4836512-Methyl ethynyl estradiol
FH23999-014-Hydroxy ethynyl estradiol
CS-T-994782-Methyl-d3 Ethynyl Estradiol
011345Ethynyl Estradiol 17-β-D-Glucuronide Methyl Ester
MBS6109417-01Ethynyl Estradiol 17-beta-D-Glucuronide Methyl Ester
sc-218438Ethynyl Estradiol-2,4,16,16-d4
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