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1,2-alpha-Epoxy Exemestane

CAT: 0572-TRC-E589340-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E589340-50MGSize:50 mg
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CAS Number
159354-61-7
Synonyms
1,2-alpha-Epoxy Exemestane; Androst-4-ene-3,17-dione, 1,2-epoxy-6-methylene-, (1α,2α)- (9CI, ACI); (1α,2α)-1,2-Epoxy-6-methyleneandrost-4-ene-3,17-dione (ACI)
Hazard Statement
No Data Available
Smiles
C[C@]12CC[C@H]3[C@@H](CC(=C)C4=CC(=O)[C@]5(C)O[C@]5(C)[C@]34C)[C@@H]1CCC2=O
Molecular Formula
C22 H28 O3
Molecular Weight
340.456
InChI
InChI=1S/C22H28O3/c1-12-10-13-14-6-7-17(23)19(14,2)9-8-15(13)20(3)16(12)11-18(24)21(4)22(20,5)25-21/h11,13-15H,1,6-10H2,2-5H3/t13-,14-,15-,19-,20+,21-,22+/m0/s1
Shipping Conditions
Room Temperature

Chemical Information

Exemestane Impurity 1
CAS Number159354-61-7
PubChem CID118730170
IUPAC Name(1S,2R,3R,5R,11R,12S,16S)-2,16-dimethyl-9-methylidene-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,15-dione
Molecular FormulaC20H24O3
Molecular Weight312.4
XLogP2.3
Topological Polar Surface Area46.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count23
Formal Charge0
Complexity689
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=C)C4=CC(=O)[C@H]5[C@@H]([C@]34C)O5
InChI
InChI=1S/C20H24O3/c1-10-8-11-12-4-5-16(22)19(12,2)7-6-13(11)20(3)14(10)9-15(21)17-18(20)23-17/h9,11-13,17-18H,1,4-8H2,2-3H3/t11-,12-,13-,17-,18-,19-,20+/m0/s1
InChIKey
ACZFVFMOZUAEEW-XXWSGHEVSA-N
Chemical Structure
2D Structure
2D structure of Exemestane Impurity 1
CAS: 159354-61-7
CID: 118730170
Formula: C20H24O3
MW: 312.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight312.4
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass312.17254462
Monoisotopic Mass312.17254462
Topological Polar Surface Area46.7 Ų
Heavy Atom Count23
Formal Charge0
Complexity689
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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Alternative Products

CatalogName
410795-011,2-α-Epoxy Exemestane
RM-E131929-01Epoxy Exemestane (6 Alpha , Beta Isomer)
sc-49854816α,17α-Epoxy Exemestane
AR-Z00950-0116α, 17α-Epoxy Exemestane
AR-E08989-01Epoxy Exemestane (6-alfa-Isomer)
AR-E02265-01Epoxy Exemestane (6-beta Isomer)
sc-396717B1,2-Dihydro Exemestane
RM-E131928-01Exemestane Impurity 2
AR-E02267-01Exemestane Metabolite 1
AR-E02276-01Exemestane Related Compound 2 (17-alpha Isomer)

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