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Exemestane

CAT: 0926-JHA97209-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-JHA97209-01Size:25 mg
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CAS Number
184972-09-6
Smiles
CC12CCC3C (C1CCC2=O) CC (C4=CC (=O) C=CC34C) CO
Molecular Formula
C20H26O3
Molecular Weight
314.4 g/mol
Controlled
Yes

Chemical Information

Exemestane EP Impurity B
CAS Number184972-09-6
PubChem CID11681199
IUPAC Name(8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
Molecular FormulaC20H26O3
Molecular Weight314.4
XLogP2.1
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity631
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(C4=CC(=O)C=C[C@]34C)CO
InChI
InChI=1S/C20H26O3/c1-19-7-5-13(22)10-17(19)12(11-21)9-14-15-3-4-18(23)20(15,2)8-6-16(14)19/h5,7,10,12,14-16,21H,3-4,6,8-9,11H2,1-2H3/t12?,14-,15-,16-,19+,20-/m0/s1
InChIKey
DAXJNUBSBFUTRP-RTQNCGMRSA-N
Chemical Structure
2D Structure
2D structure of Exemestane EP Impurity B
CAS: 184972-09-6
CID: 11681199
Formula: C20H26O3
MW: 314.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight314.4
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass314.18819469
Monoisotopic Mass314.18819469
Topological Polar Surface Area54.4 Ų
Heavy Atom Count23
Formal Charge0
Complexity631
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
A1296-100Exemestane

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