Structure Database (LMSD)

Common Name
Norgestrel
Systematic Name
13-ethyl-17α-hydroxy-18,19-dinorpregn-4-en-20-yn-3-one
Synonyms
  • WY-3707
LM ID
LMST02030119
Formula
Exact Mass
Calculate m/z
312.20893
Sum Composition
Status
Active


Main

Classification

String Representations

InChiKey (Click to copy)
WWYNJERNGUHSAO-XUDSTZEESA-N
InChi (Click to copy)
InChI=1S/C21H28O2/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/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1
SMILES (Click to copy)
[C@]12(CC)CC[C@]3([H])[C@@]4([H])CCC(=O)C=C4CC[C@@]3([H])[C@]1([H])CC[C@@]2(O)C#C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Wy 3707, a totally synthesized progestogen for contraception.,
Int J Fertil, 1966
Pubmed ID: 5970362

Other Databases

Wikipedia
KEGG ID
HMDB ID
CHEBI ID
PubChem CID
Cayman ID
PDB ID
GuidePharm ID

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 329.44
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 4.17
Molar Refractivity 91.00

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Created at
-
Updated at
20th Mar 2024