Structure Database (LMSD)
Common Name
9,11alpha-epoxypregn-4-ene-3,20-dione
Systematic Name
9,11α-dihydrooxireno[2',3':9,11]pregn-4-ene-3,20-dione
Synonyms
- 9,11alpha-Epoxypregn-4-ene-3,20-dione
LM ID
LMST02030160
Formula
Exact Mass
Calculate m/z
328.203845
Sum Composition
Status
Active
3D model of 9,11alpha-epoxypregn-4-ene-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)
FFMULFMLARAIRH-OUZKAEIWSA-N
InChi (Click to copy)
InChI=1S/C21H28O3/c1-12(22)15-6-7-16-17-5-4-13-10-14(23)8-9-20(13,3)21(17)18(24-21)11-19(15,16)2/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19-,20+,21+/m1/s1
SMILES (Click to copy)
C1CC2[C@@](C)([C@@]34O[C@@H]3C[C@@]3([C@H](CC[C@@]3([H])[C@]14[H])C(=O)C)C)CCC(=O)C=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
5
Aromatic Rings
0
Rotatable Bonds
1
Van der Waals Molecular Volume
328.51
Topological Polar Surface Area
46.67
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
3
logP
4.43
Molar Refractivity
91.40
Admin
Created at
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Updated at
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