Structure Database (LMSD)
Common Name
pregna-4,9(11)-diene-3,20-dione
Systematic Name
pregna-4,9(11)-diene-3,20-dione
Synonyms
- Pregna-4,9(11)-diene-3,20-dione
LM ID
LMST01031018
Formula
Exact Mass
Calculate m/z
312.20893
Sum Composition
Status
Curated
3D model of pregna-4,9(11)-diene-3,20-dione
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
LCXMRSLFWMMCAS-WRJHFWDFSA-N
InChi (Click to copy)
InChI=1S/C21H28O2/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/h9,12,16-18H,4-8,10-11H2,1-3H3/t16-,17+,18-,20-,21+/m0/s1
SMILES (Click to copy)
C1CC2[C@@](C)(C3=CC[C@@]4([C@H](CC[C@@]4([H])[C@]13[H])C(=O)C)C)CCC(=O)C=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
4
Aromatic Rings
0
Rotatable Bonds
1
Van der Waals Molecular Volume
329.44
Topological Polar Surface Area
34.14
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
4.64
Molar Refractivity
90.86
Admin
Created at
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Updated at
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