Structure Database (LMSD)
Common Name
Ethynodiol diacetate
Systematic Name
19-norpregn-4-en-20-yn-3β,17α-diol, diacetate
Synonyms
LM ID
LMST02030124
Formula
Exact Mass
Calculate m/z
384.23006
Sum Composition
Status
Active
3D model of Ethynodiol diacetate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
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]
References
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
Admin
Created at
-
Updated at
21st Mar 2024