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Exemestane-D2

CAT: 1134-ESS0188-03Size: 50 mgDry Ice: NoHazardous: Yes
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CAT#:1134-ESS0188-03Size:50 mg
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CAS Number
107868-30-4
GHS Codes
GHS08, GHS09
P Phrases
P201, P202, P260, P273, P280
Structure Composition
C 80.50% H 7.43% O 10.72% D 1.35%
Synonyms
6-Methyleneandrosta-1,4-diene-3,17-dione-16,16-D2
UN Code
3077
H Phrases
H360, H411
UDF Signal Word
Danger
Hazard Statement
9
Applications
Labelled analog of Exemestane
Molecular Formula
C20H22O2D2
Molecular Weight
298.42514000000006
Packaging Group
3
Shipping Conditions
Room temerature
Storage Conditions
Freezer @ -20ºC
Hazardous Class
9

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

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Alternative Products

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HY-13632SExemestane-d2
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CS-SN-00091Exemestane-16,16-D2
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