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
C21H28O2
Exact Mass
Calculate m/z
312.20893
Sum Composition
ST 21:4;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry
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Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

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

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

Other Databases

Wikipedia
Norgestrel
KEGG ID
C08149
HMDB ID
HMDB0014511
CHEBI ID
6443
PubChem CID
13109
Cayman ID
10006318
PDB ID
NOG
GuidePharm ID
2881

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
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Updated at
20th Mar 2024