Structure Database (LMSD)
Common Name
isoprogesterone
Systematic Name
pregn-5-ene-3,20-dione
Synonyms
LM ID
LMST02030299
Formula
Exact Mass
Calculate m/z
314.22458
Sum Composition
Status
Active
3D model of isoprogesterone
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)
MNRHZPCIEGLWGK-LEKSSAKUSA-N
InChi (Click to copy)
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,16-19H,5-12H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
SMILES (Click to copy)
C1C=C2[C@@](C)([C@@]3([H])CC[C@@]4([C@H](CC[C@@]4([H])[C@]13[H])C(=O)C)C)CCC(=O)C2
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
Human placental 3beta-hydroxysteroid dehydrogenase: delta5-isomerase. Demonstration of an intermediate in the conversion of 3beta-hydroxypregn-5-en-20-one to pregn-4-ene-3,20-dione.,
J Biol Chem, 1976
J Biol Chem, 1976
Pubmed ID:
1254588
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
4
Aromatic Rings
Rotatable Bonds
1
Van der Waals Molecular Volume
332.08
Topological Polar Surface Area
34.14
Hydrogen Bond Donors
Hydrogen Bond Acceptors
2
logP
4.72
Molar Refractivity
90.88
Reactions
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Admin
Created at
14th Oct 2022
Updated at
14th Oct 2022