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Etonogestrel-D6 (major)

CAT: 1134-ESS0195-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1134-ESS0195-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
54048-10-1
GHS Codes
GHS08
P Phrases
P201, P202, P260, P264, P280
Structure Composition
C 79.95% H 6.71% O 9.68% D 3.66%
Synonyms
13-Ethyl-17b-hydroxy-11-methylene-18,19-dinorpregn-4-en-20-yn-3-one-2,2,4,6,6,10-D6
H Phrases
H351, H360
UDF Signal Word
Danger
Hazard Statement
Not dangerous goods.
Applications
Labelled analog of Etonogestrel
Molecular Formula
C22H22O2D6
Molecular Weight
330.50344000000007
Packaging Group
Not Available. Not dangerous goods.
Shipping Conditions
Room temerature
Storage Conditions
Freezer @ -20ºC
Hazardous Class
Not dangerous goods.

Chemical Information

Etonogestrel

Etonogestrel is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and a terminal acetylenic compound. It has a role as a contraceptive drug, a female contraceptive drug and a progestin.

CAS Number54048-10-1
PubChem CID6917715
IUPAC Name(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-11-methylidene-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Molecular FormulaC22H28O2
Molecular Weight324.5
XLogP3.3
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity677
SMILES
CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34
InChI
InChI=1S/C22H28O2/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/h2,12,17-20,24H,3-4,6-11,13H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1
InChIKey
GCKFUYQCUCGESZ-BPIQYHPVSA-N
Chemical Structure
2D Structure
2D structure of Etonogestrel
CAS: 54048-10-1
CID: 6917715
Formula: C22H28O2
MW: 324.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight324.5
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass324.208930132
Monoisotopic Mass324.208930132
Topological Polar Surface Area37.3 Ų
Heavy Atom Count24
Formal Charge0
Complexity677
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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