Structure Database (LMSD)

Common Name
Ethynodiol diacetate
Systematic Name
19-norpregn-4-en-20-yn-3β,17α-diol, diacetate
Synonyms
LM ID
LMST02030124
Formula
C24H32O4
Exact Mass
Calculate m/z
384.23006
Sum Composition
ST 24:5;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
Antifertility agents.,
Prog Med Chem, 1971
Pubmed ID: 4947236

String Representations

InChiKey (Click to copy)
ONKUMRGIYFNPJW-KIEAKMPYSA-N
InChi (Click to copy)
InChI=1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1
SMILES (Click to copy)
[C@]1(OC(=O)C)(C#C)CC[C@]2([C@]3([H])CCC4=C[C@@H](OC(=O)C)CC[C@]4([H])[C@]3(CC[C@]12C)[H])[H]

Other Databases

Wikipedia
Ethynodiol diacetate
KEGG ID
C12724
HMDB ID
HMDB0014961
CHEBI ID
31580
PubChem CID
9270
Cayman ID
29854
GuidePharm ID
7072

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 396.28
Topological Polar Surface Area 52.60
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 5.00
Molar Refractivity 106.99

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Created at
-
Updated at
21st Mar 2024