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Gestodene-d6

CAT: 1596-AR-G01265-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-G01265-02Size:25 Units
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CAS Number
1542211-40-4
Synonyms
(17?) -13-Ethyl-17-hydroxy-18,19-dinorpregna-4,15-dien-20-yn-3-one-d6; Gestodene-d6
Molecular Formula
C21H20D6O2
Molecular Weight
316.47
API Name
Gestodene

Chemical Information

Gestodene-d6
CAS Number1542211-40-4
PubChem CID102227066
IUPAC Name(8R,9S,10R,13S,14S,17R)-2,2,4,6,6,10-hexadeuterio-13-ethyl-17-ethynyl-17-hydroxy-7,8,9,11,12,14-hexahydro-1H-cyclopenta[a]phenanthren-3-one
Molecular FormulaC21H26O2
Molecular Weight316.5
XLogP2.9
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count23
Formal Charge0
Complexity648
SMILES
[2H]C1=C2[C@](CC(C1=O)([2H])[2H])([C@H]3CC[C@]4([C@H]([C@@H]3CC2([2H])[2H])C=C[C@]4(C#C)O)CC)[2H]
InChI
InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1/i5D2,6D2,13D,16D
InChIKey
SIGSPDASOTUPFS-PWFLSJGKSA-N
Chemical Structure
2D Structure
2D structure of Gestodene-d6
CAS: 1542211-40-4
CID: 102227066
Formula: C21H26O2
MW: 316.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight316.5
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass316.230940544
Monoisotopic Mass316.230940544
Topological Polar Surface Area37.3 Ų
Heavy Atom Count23
Formal Charge0
Complexity648
Isotope Atom Count6
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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G368252Gestodene-d6 (Major)
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