Structure database (LMSD)

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LM IDLMST02030124
Common NameEthynodiol diacetate (W)
Systematic Name19-norpregn-4-en-20-yn-3β,17α-diol, diacetate
Synonyms-
Exact Mass
384.2301 (neutral)    Calculate m/z:
FormulaC24H32O4
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem CID9270
KEGG IDC12724
HMDB IDHMDB0014961
CHEBI ID31580
InChIKeyONKUMRGIYFNPJW-KIEAKMPYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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[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]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
396.28Topological Polar
Surface Area
52.60Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
4
 logP5.00Molar
Refractivity
106.99