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Methyl Gestodene

CAT: 1596-AR-G01738-02Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-G01738-02Size:250 Units
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CAS Number
66452-30-0
Synonyms
(8R,9S,10R,13S,14S,17S) -13-Ethyl-17-hydroxy-17- (prop-1-yn-1-yl) -1,2,6,7,8,9,10,11,12,13,14,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one
Molecular Formula
C22H28O2
Molecular Weight
324.5
API Name
Gestodene

Chemical Information

Methyl Gestodene
CAS Number66452-30-0
PubChem CID131668063
IUPAC Name(8R,9S,10R,13S,14S,17S)-13-ethyl-17-hydroxy-17-prop-1-ynyl-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one
Molecular FormulaC22H28O2
Molecular Weight324.5
XLogP3.5
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity687
SMILES
CC[C@]12CC[C@H]3[C@H]([C@@H]1C=C[C@]2(C#CC)O)CCC4=CC(=O)CC[C@H]34
InChI
InChI=1S/C22H28O2/c1-3-11-22(24)13-10-20-19-7-5-15-14-16(23)6-8-17(15)18(19)9-12-21(20,22)4-2/h10,13-14,17-20,24H,4-9,12H2,1-2H3/t17-,18+,19+,20-,21-,22-/m0/s1
InChIKey
UKZKARZVAALBTM-ZCPXKWAGSA-N
Chemical Structure
2D Structure
2D structure of Methyl Gestodene
CAS: 66452-30-0
CID: 131668063
Formula: C22H28O2
MW: 324.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight324.5
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass324.208930132
Monoisotopic Mass324.208930132
Topological Polar Surface Area37.3 Ų
Heavy Atom Count24
Formal Charge0
Complexity687
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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AR-G01269-01Gestodene Impurity C
AR-G01273-01Gestodene EP Impurity A
AR-G01286-01Gestodene Impurity 2
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Alternative Products

CatalogName
TRC-M307600-25MGMethyl Gestodene
MBS386522-01Gestodene

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