Structure Database (LMSD)

Common Name
2,19-oxymeliavosin
Systematic Name
2α,3β-Dihydroxy-2,19-epoxy-5α-pregnane-16-one
Synonyms
LM ID
LMST02030325
Formula
C21H32O4
Exact Mass
Calculate m/z
348.23006
Sum Composition
ST 21:2;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Melia volkensii (#643111)
Magnoliopsida (#3398)
New Bioactive Steroids from Melia volkensii,
J Org Chem, 1998

String Representations

InChiKey (Click to copy)
YTQLYPLDMHKTML-JHZVCAIQSA-N
InChi (Click to copy)
InChI=1S/C21H32O4/c1-3-14-17(22)9-16-13-5-4-12-8-18(23)21(24)10-20(12,11-25-21)15(13)6-7-19(14,16)2/h12-16,18,23-24H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18+,19+,20+,21-/m0/s1
SMILES (Click to copy)
C1[C@@]2(OC[C@@]31[C@@]1([H])CC[C@]4(C)[C@@H](CC)C(=O)C[C@@]4([H])[C@]1([H])CC[C@@]3([H])C[C@H]2O)O

Other Databases

PubChem CID
21634667

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 5
Aromatic Rings
Rotatable Bonds 1
Van der Waals Molecular Volume 342.58
Topological Polar Surface Area 68.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.76
Molar Refractivity 94.03

Admin

Created at
9th Apr 2024
Updated at
9th Apr 2024