Structure Database (LMSD)

Common Name
5beta-Androstan-3alpha,17beta-diol-11-one
Systematic Name
3α,17β-dihydroxy-5β-Androstan-11-one
Synonyms
LM ID
LMST02020128
Formula
C19H30O3
Exact Mass
Calculate m/z
306.219495
Sum Composition
ST 19:1;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
The A-ring reduction of 11-ketotestosterone is efficiently catalysed by AKR1D1 and SRD5A2 but not SRD5A1.,
J Steroid Biochem Mol Biol, 2020
Pubmed ID: 32629108

String Representations

InChiKey (Click to copy)
CEMLAYQDMWFPDU-NQVCGYLFSA-N
InChi (Click to copy)
InChI=1S/C19H30O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,16-17,20,22H,3-10H2,1-2H3/t11-,12-,13+,14+,16+,17-,18+,19+/m1/s1
SMILES (Click to copy)
C1C[C@@H](O)C[C@@]2([H])CC[C@@]3([H])[C@@]4(CC[C@H](O)[C@@]4(C)CC(=O)[C@]3([H])[C@@]12C)[H]

Other Databases

PubChem CID
22294396

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings
Rotatable Bonds
Van der Waals Molecular Volume 311.55
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 3.50
Molar Refractivity 85.15

Admin

Created at
13th Mar 2023
Updated at
27th Apr 2023