Structure Database (LMSD)

H OH H H O H O
Common Name
5alpha-androstan-16alpha-ol-3,17-dione
Systematic Name
5α-androstan-16α-hydroxy-3,17dione
Synonyms
LM ID
LMST02020141
Formula
C19H28O3
Exact Mass
Calculate m/z
304.203845
Sum Composition
ST 19:2;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
MDQFKXIJYUNEPZ-KCZLXDGBSA-N
InChi (Click to copy)
InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h11,13-16,21H,3-10H2,1-2H3/t11-,13+,14-,15-,16+,18-,19-/m0/s1
SMILES (Click to copy)
C1CC(=O)C[C@]2([H])CC[C@@]3([H])[C@]4([H])C[C@@H](O)C(=O)[C@@]4(C)CC[C@]3([H])[C@@]12C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Submitted by L. Schiffer

Other Databases

PubChem CID
14469759

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings
Rotatable Bonds
Van der Waals Molecular Volume 308.91
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.42
Molar Refractivity 83.64

Admin

Created at
27th Jun 2023
Updated at
27th Jun 2023