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3 (R, S) -Hydroxy Desogestrel

CAT: 0024-sc-209757Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-209757Size:5 mg
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CAS Number
869627-85-0

Chemical Information

(13-Ethyl-3-hydroxy-11-methylene-18,19-dinor-17alpha-pregn-4-en-20-yn-17-ol)

15beta-Hydroxydesogestrel is a 3-hydroxy steroid.

CAS Number869627-85-0
PubChem CID46781784
IUPAC Name(8S,10R,13S)-13-ethyl-17-ethynyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
Molecular FormulaC22H30O2
Molecular Weight326.5
XLogP3.4
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity638
SMILES
CC[C@]12CC(=C)C3[C@H](C1CCC2(C#C)O)CCC4=CC(CC[C@H]34)O
InChI
InChI=1S/C22H30O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,16-20,23-24H,3-4,6-11,13H2,1H3/t16?,17-,18-,19?,20?,21-,22?/m0/s1
InChIKey
ZMLDTNLDYRJTAZ-MTRZUGBVSA-N
Chemical Structure
2D Structure
2D structure of (13-Ethyl-3-hydroxy-11-methylene-18,19-dinor-17alpha-pregn-4-en-20-yn-17-ol)
CAS: 869627-85-0
CID: 46781784
Formula: C22H30O2
MW: 326.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight326.5
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass326.224580195
Monoisotopic Mass326.224580195
Topological Polar Surface Area40.5 Ų
Heavy Atom Count24
Formal Charge0
Complexity638
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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RM-D051909-01Desogestrel Impurity 9 (3-alpha-Hydroxy Desogestrel)
AR-D01430-013-alpha-Hydroxy Desogestrel
AR-D01419-01Desogestrel EP Impurity E (3-beta-Hydroxy Desogestrel)
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