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Desogestrel impurity E

CAT: 0926-FD63745-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-FD63745-03Size:50 mg
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CAS Number
70805-85-5
Smiles
CC[C@]12CC (=C) [C@H]3[C@H] ([C@@H]1CC[C@]2 (C#C) O) CCC4=C[C@H] (CC[C@H]34) O
Molecular Formula
C22H30O2
Molecular Weight
326.5 g/mol
Controlled
No

Chemical Information

3beta-Hydroxydesogestrel

3b-Hydroxydesogestrel is a 3-hydroxy steroid.

CAS Number70805-85-5
PubChem CID9858547
IUPAC Name(3S,8S,9S,10R,13S,14S,17R)-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)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C[C@H](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-GDLCRWSOSA-N
Chemical Structure
2D Structure
2D structure of 3beta-Hydroxydesogestrel
CAS: 70805-85-5
CID: 9858547
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 Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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