LIPID MAPS

Structure Database (LMSD)

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Common Name

Desogestrel

Systematic Name

13-ethyl-11-methylene-18,19-dinorpregn-4-en-20-yn-17α-ol

Synonyms

LM ID

LMST02030104

Formula

C₂₂H₃₀O

Exact Mass

Calculate m/z

310.229665

Sum Composition

ST 22:4;O

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

synthetic construct (#32630)

Desogestrel: Review of Pharmacology and Clinical Trials,
Female Contraception., 1988

DOI: 10.1007/978-3-642-73790-9_14

String Representations

InChiKey (Click to copy)

RPLCPCMSCLEKRS-BPIQYHPVSA-N

InChi (Click to copy)

InChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1

SMILES (Click to copy)

[C@]12(CC)CC([C@]3([H])[C@@]4([H])CCCC=C4CC[C@@]3([H])[C@]1([H])CC[C@@]2(O)C#C)=C

Other Databases

Wikipedia

Desogestrel

KEGG ID

C07629

HMDB ID

HMDB0014449

CHEBI ID

4453

PubChem CID

40973

Cayman ID

23651

GuidePharm ID

7065

Calculated Physicochemical Properties

Heavy Atoms 23

Rings 4

Aromatic Rings 0

Rotatable Bonds 1

Van der Waals Molecular Volume 337.95

Topological Polar Surface Area 20.23

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 1

logP 5.16

Molar Refractivity 95.14

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Created at

Updated at

15th Jun 2021