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Exemestane

CAT: 1299-RM-E131900-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E131900-04Size:100 mg
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CAS Number
107868-30-4
Synonyms
(8R,9S,10R,13S,14S) -10,13-dimethyl-6-methylene-7,8,9,10,11,12,13,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-3,17 (6H) -dione
Molecular Formula
C20H24O2
Molecular Weight
296.4
Target Alternative Name
Exemestane
Product Name Synonym
(8R,9S,10R,13S,14S) -10,13-dimethyl-6-methylene-7,8,9,10,11,12,13,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-3,17 (6H) -dione

Chemical Information

Exemestane

Exemestane is a 17-oxo steroid that is androsta-1,4-diene-3,17-dione in which the hydrogens at position 6 are replaced by a double bond to a methylene group. A selective inhibitor of the aromatase (oestrogen synthase) system, it is used in the treatment of advanced breast cancer. It has a role as an antineoplastic agent, a xenobiotic, an EC 1.14.14.14 (aromatase) inhibitor and an environmental contaminant. It is a 17-oxo steroid and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a hydride of an androstane.

CAS Number107868-30-4
PubChem CID60198
IUPAC Name(8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
Molecular FormulaC20H24O2
Molecular Weight296.4
XLogP3.1
Topological Polar Surface Area34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count22
Formal Charge0
Complexity653
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=C)C4=CC(=O)C=C[C@]34C
InChI
InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1
InChIKey
BFYIZQONLCFLEV-DAELLWKTSA-N
Chemical Structure
2D Structure
2D structure of Exemestane
CAS: 107868-30-4
CID: 60198
Formula: C20H24O2
MW: 296.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight296.4
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass296.177630004
Monoisotopic Mass296.177630004
Topological Polar Surface Area34.1 Ų
Heavy Atom Count22
Formal Charge0
Complexity653
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
A1296-100Exemestane

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