Exemestane Impurity 29

CAT: 1596-AR-E10918-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-E10918-02Size:25 Units

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CAS Number

26991-58-2

Synonyms

(5R,8R,9S,10R,13S,14S) -10,13-Dimethyldodecahydro-1H-cyclopenta[a]phenanthrene-3,6,17 (2H) -trione

Molecular Formula

C19H26O3

Molecular Weight

302.41

API Name

Exemestane

Chemical Information

Exemestane Impurity 31

CAS Number	26991-58-2
PubChem CID	7099800
IUPAC Name	(5R,8R,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6,17-trione
Molecular Formula	C19H26O3
Molecular Weight	302.4
XLogP	1.8
Topological Polar Surface Area	51.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	22
Formal Charge	0
Complexity	565

SMILES

C[C@]12CCC(=O)C[C@H]1C(=O)C[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C

InChI

InChI=1S/C19H26O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h12-15H,3-10H2,1-2H3/t12-,13-,14-,15-,18+,19-/m0/s1

InChIKey

MGUDNDBPVZPSQA-QTUVYZQZSA-N

Chemical Structure

2D Structure

CAS: 26991-58-2

CID: 7099800

Formula: C19H26O3

MW: 302.4

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	302.4
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	302.18819469
Monoisotopic Mass	302.18819469
Topological Polar Surface Area	51.2 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	565
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes