Structure Database (LMSD)

Common Name
5beta-hydroxy-rubrosterone
Systematic Name
2β,3β,5β,14α-tetrahydroxy-androst-7-en-6,17-dione
Synonyms
LM ID
LMST02020146
Formula
C19H26O6
Exact Mass
Calculate m/z
350.17294
Sum Composition
ST 19:3;O6
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
Serratula tinctoria (#65004)
Magnoliopsida (#3398)
New Ecdysteroids from Serratula tinctoria.,
Planta Med, 1992
Pubmed ID: 17226485

String Representations

InChiKey (Click to copy)
OEJRYBSXPXGVNX-LWZFRQFWSA-N
InChi (Click to copy)
InChI=1S/C19H26O6/c1-16-5-3-10-11(18(16,24)6-4-14(16)22)7-15(23)19(25)9-13(21)12(20)8-17(10,19)2/h7,10,12-13,20-21,24-25H,3-6,8-9H2,1-2H3/t10-,12-,13+,16+,17+,18+,19+/m0/s1
SMILES (Click to copy)
O[C@@H]1C[C@@]2([C@@]([C@]3([H])C([C@]4([C@](CC3)(C(CC4)=O)C)O)=CC2=O)(C[C@@H]1O)C)O

Other Databases

PubChem CID
101642416

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings
Rotatable Bonds
Van der Waals Molecular Volume 332.64
Topological Polar Surface Area 115.06
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 1.40
Molar Refractivity 89.46

Admin

Created at
10th Jan 2024
Updated at
10th Jan 2024