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Norgestimate-d6

CAT: 1596-AR-N01794-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-N01794-02Size:25 Units
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CAS Number
1263194-12-2
Synonyms
(17?) -17- (Acetyloxy) -13-ethyl-18,19-dinorpregn-4-en-20-yn-3-one 3-Oxime-d6; Dexnorgestrel Acetime-d6; D-138-d6; ORF-10131-d6; Norgestimate-d6 (major)
Molecular Formula
C23H25NO3D6
Molecular Weight
375.54
API Name
Norgestimate

Chemical Information

[(10R,13S,17R)-2,2,4,6,6,10-hexadeuterio-13-ethyl-17-ethynyl-3-hydroxyimino-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CAS Number1263194-12-2
PubChem CID121231004
IUPAC Name[(10R,13S,17R)-2,2,4,6,6,10-hexadeuterio-13-ethyl-17-ethynyl-3-hydroxyimino-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
Molecular FormulaC23H31NO3
Molecular Weight375.5
XLogP4.1
Topological Polar Surface Area58.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity744
SMILES
[2H]C1=C2[C@](CC(C1=NO)([2H])[2H])(C3CC[C@]4(C(C3CC2([2H])[2H])CC[C@]4(C#C)OC(=O)C)CC)[2H]
InChI
InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/t18-,19?,20?,21?,22-,23-/m0/s1/i6D2,7D2,14D,18D
InChIKey
KIQQMECNKUGGKA-FZWYQJHKSA-N
Chemical Structure
2D Structure
2D structure of [(10R,13S,17R)-2,2,4,6,6,10-hexadeuterio-13-ethyl-17-ethynyl-3-hydroxyimino-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CAS: 1263194-12-2
CID: 121231004
Formula: C23H31NO3
MW: 375.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight375.5
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass375.26805433
Monoisotopic Mass375.26805433
Topological Polar Surface Area58.9 Ų
Heavy Atom Count27
Formal Charge0
Complexity744
Isotope Atom Count6
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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