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Gestodene Impurity 2

CAT: 1299-RM-G051906-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-G051906-02Size:25 mg
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CAS Number
1421283-59-1
Synonyms
(8R,9S,13S,14S,17R) -13-ethyl-17-ethynyl-3-methoxy-7,8,9,11,12,13,14,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
Molecular Formula
C22H26O2
Molecular Weight
322.45
Target Alternative Name
Gestodene
Product Name Synonym
(8R,9S,13S,14S,17R) -13-ethyl-17-ethynyl-3-methoxy-7,8,9,11,12,13,14,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol

Chemical Information

Aromatic Gestodene
CAS Number1421283-59-1
PubChem CID131873606
IUPAC Name(8R,9S,13S,14S,17R)-13-ethyl-17-ethynyl-3-methoxy-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-ol
Molecular FormulaC22H26O2
Molecular Weight322.4
XLogP4.4
Topological Polar Surface Area29.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity572
SMILES
CC[C@]12CC[C@H]3[C@H]([C@@H]1C=C[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC
InChI
InChI=1S/C22H26O2/c1-4-21-12-10-18-17-9-7-16(24-3)14-15(17)6-8-19(18)20(21)11-13-22(21,23)5-2/h2,7,9,11,13-14,18-20,23H,4,6,8,10,12H2,1,3H3/t18-,19-,20+,21+,22+/m1/s1
InChIKey
DWQLHYYJHVYCDM-AANPDWTMSA-N
Chemical Structure
2D Structure
2D structure of Aromatic Gestodene
CAS: 1421283-59-1
CID: 131873606
Formula: C22H26O2
MW: 322.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight322.4
XLogP34.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass322.193280068
Monoisotopic Mass322.193280068
Topological Polar Surface Area29.5 Ų
Heavy Atom Count24
Formal Charge0
Complexity572
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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ESS0329-01Gestodene Impurity I
AR-G01269-01Gestodene Impurity C
AR-G01273-01Gestodene EP Impurity A
AR-G01286-01Gestodene Impurity 2
AR-G01281-01Gestodene Impurity 1
AR-G01679-01Gestodene Impurity 3
AR-G00997-01Gestodene EP Impurity L
AR-G00999-01Gestodene EP Impurity I
AR-G01271-01Gestodene EP Impurity B

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