LIPID MAPS

Structure Database (LMSD)

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Systematic Name

(17S)-4,6-pregnadiene-3,12,20-trione.

Synonyms

LM ID

LMST02030257

Formula

C₂₁H₂₆O₃

Exact Mass

Calculate m/z

326.188195

Sum Composition

ST 21:5;O3

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

Biological Context

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Strophanthus divaricatus (#62092)

Magnoliopsida (#3398)

Pregnane steroids from the twigs and leaves of Strophanthus divaricatus and their cytotoxic activities,
Tetrahedron Letts, 2022

DOI: 10.1016/j.tetlet.2022.153691

String Representations

InChiKey (Click to copy)

YHAGVBKKEWBGHJ-XRFJLBFOSA-N

InChi (Click to copy)

InChI=1S/C21H26O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h4-5,10,15-18H,6-9,11H2,1-3H3/t15-,16+,17-,18-,20-,21+/m0/s1

SMILES (Click to copy)

C1CC(=O)C=C2C=C[C@@]3([H])[C@]4([H])CC[C@@](C(C)=O)([H])[C@@]4(C)C(=O)C[C@]3([H])[C@@]12C

Other Databases

PubChem CID

171118649

Calculated Physicochemical Properties

Heavy Atoms 24

Rings 4

Aromatic Rings 0

Rotatable Bonds 1

Van der Waals Molecular Volume 335.59

Topological Polar Surface Area 51.21

Hydrogen Bond Donors 0

Hydrogen Bond Acceptors 3

logP 3.68

Molar Refractivity 91.18

Admin

Created at

29th Apr 2022

Updated at