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2Alpha-Cyano-ethisterone

CAT: 0572-TRC-C136480-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C136480-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
13648-12-9
Synonyms
(2S,8R,9S,10R,13S,14S,17R)-17-Ethynyl-17-hydroxy-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile; 17-Hydroxy-3-oxo-17alpha-Pregn-4-en-20-yne-2alpha-carbonitrile
Hazard Statement
Harmful if swallowed; UN number: UN3077; Packing Group: III
Smiles
C[C@]12C[C@@H](C#N)C(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]4(O)C#C
Molecular Formula
C22H27NO2
Molecular Weight
337.46
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

2alpha-Cyano-ethisterone
CAS Number13648-12-9
PubChem CID169435565
IUPAC Name(2S,8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
Molecular FormulaC22H27NO2
Molecular Weight337.5
XLogP3.5
Topological Polar Surface Area61.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count25
Formal Charge0
Complexity763
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)[C@@H](C[C@]34C)C#N
InChI
InChI=1S/C22H27NO2/c1-4-22(25)10-8-18-16-6-5-15-11-19(24)14(13-23)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,14,16-18,25H,5-10,12H2,2-3H3/t14-,16+,17-,18-,20-,21-,22-/m0/s1
InChIKey
IOPWXVOREYQEPX-PRXWIKJSSA-N
Chemical Structure
2D Structure
2D structure of 2alpha-Cyano-ethisterone
CAS: 13648-12-9
CID: 169435565
Formula: C22H27NO2
MW: 337.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight337.5
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass337.204179104
Monoisotopic Mass337.204179104
Topological Polar Surface Area61.1 Ų
Heavy Atom Count25
Formal Charge0
Complexity763
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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