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Halcinonide Impurity 18

CAT: 1299-RM-H120318-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-H120318-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
116256-35-0
Synonyms
(8S,9R,10S,13S,14S,17R) -9,17-dihydroxy-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
Molecular Formula
C20H27NO3
Molecular Weight
329.44
Target Alternative Name
Halcinonide
Product Name Synonym
(8S,9R,10S,13S,14S,17R) -9,17-dihydroxy-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile

Chemical Information

17-Cyano-9,17-dihydroxyandrost-4-ene-3-one

structure given in first source

CAS Number116256-35-0
PubChem CID3082778
IUPAC Name(8S,10S,13S,14S)-9,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
Molecular FormulaC20H27NO3
Molecular Weight329.4
XLogP1.5
Topological Polar Surface Area81.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count24
Formal Charge0
Complexity690
SMILES
C[C@]12CCC3([C@H]([C@@H]1CCC2(C#N)O)CCC4=CC(=O)CC[C@@]43C)O
InChI
InChI=1S/C20H27NO3/c1-17-7-5-14(22)11-13(17)3-4-16-15-6-8-19(23,12-21)18(15,2)9-10-20(16,17)24/h11,15-16,23-24H,3-10H2,1-2H3/t15-,16-,17-,18-,19?,20?/m0/s1
InChIKey
UHCRRDZEBITSMZ-ZLHCHQMRSA-N
Chemical Structure
2D Structure
2D structure of 17-Cyano-9,17-dihydroxyandrost-4-ene-3-one
CAS: 116256-35-0
CID: 3082778
Formula: C20H27NO3
MW: 329.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight329.4
XLogP31.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass329.19909372
Monoisotopic Mass329.19909372
Topological Polar Surface Area81.3 Ų
Heavy Atom Count24
Formal Charge0
Complexity690
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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