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Exemestane Impurity 3

CAT: 1299-RM-E131933-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E131933-02Size:25 mg
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CAS Number
110664-42-1
Synonyms
(6S,8S,10R,13S,14S,17R) -17-acetyl-17-hydroxy-6,10,13-trimethyl-6,7,8,10,12,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-one
Molecular Formula
C22H28O3
Molecular Weight
340.46
Target Alternative Name
Exemestane
Product Name Synonym
(6S,8S,10R,13S,14S,17R) -17-acetyl-17-hydroxy-6,10,13-trimethyl-6,7,8,10,12,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-one

Chemical Information

Medratriene
CAS Number110664-42-1
PubChem CID68626241
IUPAC Name(6S,8S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
Molecular FormulaC22H28O3
Molecular Weight340.5
XLogP2.7
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count25
Formal Charge0
Complexity757
SMILES
C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(CC=C2[C@@]4(C1=CC(=O)C=C4)C)C)(C(=O)C)O
InChI
InChI=1S/C22H28O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h5-6,8,12-13,16,18,25H,7,9-11H2,1-4H3/t13-,16+,18-,20+,21-,22-/m0/s1
InChIKey
VQYVJYDEJCXHGR-JRMUFCLDSA-N
Chemical Structure
2D Structure
2D structure of Medratriene
CAS: 110664-42-1
CID: 68626241
Formula: C22H28O3
MW: 340.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight340.5
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass340.20384475
Monoisotopic Mass340.20384475
Topological Polar Surface Area54.4 Ų
Heavy Atom Count25
Formal Charge0
Complexity757
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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