Structure Database (LMSD)

Common Name
3-epi-posterone
Systematic Name
2β,3α,14α-trihydroxy-5β-pregn-7-ene-6,20-dione
Synonyms
LM ID
LMST02030318
Formula
C21H30O5
Exact Mass
Calculate m/z
362.209325
Sum Composition
ST 21:3;O5
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
Serratula tinctoria (#65004)
Magnoliopsida (#3398)
New Ecdysteroids from Serratula tinctoria.,
Planta Med, 1992
Pubmed ID: 17226485

String Representations

InChiKey (Click to copy)
VNLQNGYIXVTQRR-YJXCLCGISA-N
InChi (Click to copy)
InChI=1S/C21H30O5/c1-11(22)12-5-7-21(26)14-8-16(23)15-9-17(24)18(25)10-19(15,2)13(14)4-6-20(12,21)3/h8,12-13,15,17-18,24-26H,4-7,9-10H2,1-3H3/t12-,13+,15+,17+,18+,19-,20-,21-/m1/s1
SMILES (Click to copy)
O[C@H]1C[C@@]2([C@@]([C@]3([H])C([C@]4([C@](CC3)([C@H](CC4)C(C)=O)C)O)=CC2=O)(C[C@@H]1O)C)[H]

Other Databases

PubChem CID
101642414

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings
Rotatable Bonds 1
Van der Waals Molecular Volume 358.45
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 2.64
Molar Refractivity 96.66

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