Structure Database (LMSD)

Common Name
5beta-androstan-16alpha,17beta-diol-3one
Systematic Name
5β-androstan-16α,17β-diol-3one
Synonyms
LM ID
LMST02020139
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)
Submitted by L. Schiffer

String Representations

InChiKey (Click to copy)
LEYBYOWGIAPKKP-CJLCPGKISA-N
InChi (Click to copy)
InChI=1S/C19H30O3/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/h11,13-17,21-22H,3-10H2,1-2H3/t11-,13-,14+,15+,16-,17+,18+,19+/m1/s1
SMILES (Click to copy)
C1CC(=O)C[C@@]2([H])CC[C@@]3([H])[C@]4([H])C[C@@H](O)[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]12C

Other Databases

PubChem CID
171116464

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
27th Jun 2023
Updated at
27th Jun 2023