Structure Database (LMSD)

Common Name
Meliavosin
Systematic Name
2α,3β-dihydroxy-5α-pregnan-16-one
Synonyms
LM ID
LMST02030322
Formula
C21H34O3
Exact Mass
Calculate m/z
334.250795
Sum Composition
ST 21:1;O3
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)
RFTIRMPAYWBDKJ-JHZVCAIQSA-N
InChi (Click to copy)
InChI=1S/C21H34O3/c1-4-14-17(22)10-16-13-6-5-12-9-18(23)19(24)11-21(12,3)15(13)7-8-20(14,16)2/h12-16,18-19,23-24H,4-11H2,1-3H3/t12-,13+,14-,15-,16-,18+,19+,20+,21-/m0/s1
SMILES (Click to copy)
C1[C@@H](O)[C@H](O)C[C@]2([H])CC[C@@]3([H])[C@]4([H])CC(=O)[C@H](CC)[C@@]4(C)CC[C@]3([H])[C@@]12C

Other Databases

PubChem CID
21634666

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings
Rotatable Bonds 1
Van der Waals Molecular Volume 346.15
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 4.14
Molar Refractivity 94.32

Admin

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