Structure Database (LMSD)
Common Name
5alpha-pregnane-3,20-dione
Systematic Name
5α-pregnane-3,20-dione
Synonyms
- 3,20-allopregnanedione
- 3,20-dioxo-5alpha-pregnane
- 5-alpha-dihydroprogesterone
- 5alpha-Pregnane-3,20-dione
- 5alpha-dihydroprogesterone
LM ID
LMST02030170
Formula
Exact Mass
Calculate m/z
316.24023
Sum Composition
Status
Active
3D model of 5alpha-pregnane-3,20-dione
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)
XMRPGKVKISIQBV-BJMCWZGWSA-N
InChi (Click to copy)
InChI=1S/C21H32O2/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/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)[C@@H](C(=O)C)CC[C@@]2([H])[C@]2([H])CC[C@@]3([H])CC(CC[C@]3(C)[C@]21[H])=O
References
Other Databases
KEGG ID
HMDB ID
CHEBI ID
PubChem CID
SwissLipids ID
Cayman ID
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
4
Aromatic Rings
0
Rotatable Bonds
1
Van der Waals Molecular Volume
334.72
Topological Polar Surface Area
34.14
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
4.80
Molar Refractivity
90.91
Reactions
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Created at
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Updated at
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