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6β-Hydroxy Ethynyl Estradiol

CAT: 0024-sc-362704CSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-362704CSize:500 mg
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CAS Number
56324-28-8

Chemical Information

6beta-Hydroxy-ethinylestradiol
CAS Number56324-28-8
PubChem CID11771367
IUPAC Name(6R,8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6,17-triol
Molecular FormulaC20H24O3
Molecular Weight312.4
XLogP2.4
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity536
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)C[C@H](C4=C3C=CC(=C4)O)O
InChI
InChI=1S/C20H24O3/c1-3-20(23)9-7-17-15-11-18(22)16-10-12(21)4-5-13(16)14(15)6-8-19(17,20)2/h1,4-5,10,14-15,17-18,21-23H,6-9,11H2,2H3/t14-,15-,17+,18-,19+,20+/m1/s1
InChIKey
XFBUZQAUNLRYCT-ZPNQOMQUSA-N
Chemical Structure
2D Structure
2D structure of 6beta-Hydroxy-ethinylestradiol
CAS: 56324-28-8
CID: 11771367
Formula: C20H24O3
MW: 312.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight312.4
XLogP32.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass312.17254462
Monoisotopic Mass312.17254462
Topological Polar Surface Area60.7 Ų
Heavy Atom Count23
Formal Charge0
Complexity536
Isotope Atom Count0
Defined Atom Stereocenter Count6
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
0137444-Hydroxy Ethynyl Estradiol
0137432-Hydroxy Ethynyl Estradiol
ESS0014-016beta-Hydroxy Ethynyl Estradiol
ESS0015-016alpha-Hydroxy Ethynyl Estradiol
279096-016a-Hydroxy ethynyl estradiol
279097-016b-Hydroxy ethynyl estradiol
AR-E01918-016-beta hydroxy ethynyl Estradiol 17 acetate
281079-016-Keto ethynyl estradiol
TRC-D229605-50MG6,7-Dehydro Ethynyl Estradiol
MBS3605100-01Ethynyl estradiol

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