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Norethynodiol 17-Monoacetate

CAT: 0572-TRC-N676050-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N676050-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2061-46-3
Synonyms
(3beta,17alpha)-19-Norpregn-4-en-20-yne-3,17-diol 17-Acetate; 19-Nor-17alpha-pregn-4-en-20-yne-3beta,17-diol 17-Acetate; 17alpha-Ethynyl-3beta-hydroxy-4-estrene-17beta-acetate; SC 12222
Hazard Statement
Suspected of causing cancer.
Purity
>95% (HPLC)
Smiles
CC(=O)O[C@]1(CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@@H]4[C@H]3CC[C@]12C)C#C
Molecular Formula
C22H30O3
Molecular Weight
342.47
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Norethynodiol 17-monoacetate
CAS Number2061-46-3
PubChem CID42610385
IUPAC Name[(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
Molecular FormulaC22H30O3
Molecular Weight342.5
XLogP3.3
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count25
Formal Charge0
Complexity655
SMILES
CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C[C@H](CC[C@H]34)O)C)C#C
InChI
InChI=1S/C22H30O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,16-20,24H,5-12H2,2-3H3/t16-,17-,18+,19+,20-,21-,22-/m0/s1
InChIKey
WJCWCFAFTXVJQT-KAKDVIIHSA-N
Chemical Structure
2D Structure
2D structure of Norethynodiol 17-monoacetate
CAS: 2061-46-3
CID: 42610385
Formula: C22H30O3
MW: 342.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight342.5
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass342.21949481
Monoisotopic Mass342.21949481
Topological Polar Surface Area46.5 Ų
Heavy Atom Count25
Formal Charge0
Complexity655
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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