Structure Database (LMSD)

Common Name
5alpha-androst-16-en-3-one
Systematic Name
5α-androst-16-en-3-one
Synonyms
  • androstenone
LM ID
LMST02020079
Formula
C19H28O
Exact Mass
Calculate m/z
272.214015
Sum Composition
ST 19:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry
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Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C19 steroids (androgens) and derivatives [ST0202]

String Representations

InChiKey (Click to copy)
HFVMLYAGWXSTQI-QYXZOKGRSA-N
InChi (Click to copy)
InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13,15-17H,4-8,10-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@@]([H])(CC[C@]3([H])[C@]2([H])CC[C@@]2(C)[C@@]3([H])CC=C2)CC(=O)C1

Other Databases

CHEBI ID
37894
PubChem CID
6852393
Cayman ID
18233

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 4
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 291.33
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 4.76
Molar Refractivity 81.26

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Created at
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Updated at
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