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6-Oxo D- (-) -norgestrel

CAT: 0926-FO26645-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0926-FO26645-01Size:2 mg
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CAS Number
1175109-63-3
Synonyms
(17a) -13-Ethyl-17-hydroxy-18,19-dinorpregn-4-en-20-yne-3,6-dione;6-Keto levonorgestrel
MDL Number
MFCD03788576
Smiles
CC[C@]12CC[C@@H]3[C@H]4CCC (=O) C=C4C (=O) C[C@H]3[C@@H]1CC[C@]2 (C#C) O
Molecular Formula
C21H26O3
Molecular Weight
326.43 g/mol
Controlled
No

Chemical Information

6-Oxo D-(-)-Norgestrel
CAS Number1175109-63-3
PubChem CID71751379
IUPAC Name(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
Molecular FormulaC21H26O3
Molecular Weight326.4
XLogP2.4
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity680
SMILES
CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4C(=O)C[C@H]3[C@@H]1CC[C@]2(C#C)O
InChI
InChI=1S/C21H26O3/c1-3-20-9-7-15-14-6-5-13(22)11-17(14)19(23)12-16(15)18(20)8-10-21(20,24)4-2/h2,11,14-16,18,24H,3,5-10,12H2,1H3/t14-,15-,16-,18+,20+,21+/m1/s1
InChIKey
RFOBDGUKWSBLIQ-UYNWWRBASA-N
Chemical Structure
2D Structure
2D structure of 6-Oxo D-(-)-Norgestrel
CAS: 1175109-63-3
CID: 71751379
Formula: C21H26O3
MW: 326.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight326.4
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass326.18819469
Monoisotopic Mass326.18819469
Topological Polar Surface Area54.4 Ų
Heavy Atom Count24
Formal Charge0
Complexity680
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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