Structure Database (LMSD)

Common Name
Arthriniumsteroid D
Systematic Name
9β,11β-epoxy-21-acetoxy-6,17α-dihydroxy-16α-methylpregn-4,6-diene-3,20-dione
Synonyms
LM ID
LMST02030238
Status
Active
Exact Mass
Calculate m/z
430.199155
Formula
Abbrev


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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
KWIQHBHXSPQAAO-TTYKLYEPSA-N
InChi (Click to copy)
InChI=1S/C24H30O7/c1-12-7-15-16-9-18(27)17-8-14(26)5-6-21(17,3)24(16)20(31-24)10-22(15,4)23(12,29)19(28)11-30-13(2)25/h8-9,12,15-16,20,27,29H,5-7,10-11H2,1-4H3/t12-,15+,16+,20+,21+,22+,23+,24-/m1/s1
SMILES (Click to copy)
C1=C(O)C2[C@@](C)([C@]34O[C@H]3C[C@@]3([C@](O)([C@H](C)C[C@@]3([H])[C@]14[H])C(=O)COC(=O)C)C)CCC(=O)C=2

References

Reference
Arthriniumsteroids A-D, four new steroids from the soft coral-derived fungus Simplicillium lanosoniveum SCSIO41212.
Steroids, 2021
DOI: 10.1016/j.steroids.2021.108831
PMID: 33836206

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Simplicillium lanosoniveum (#132112)
Sordariomycetes (#147550)
Arthriniumsteroids A-D, four new steroids from the soft coral-derived fungus Simplicillium lanosoniveum SCSIO41212.,
Steroids, 2021
Pubmed ID: 33836206

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 410.29
Topological Polar Surface Area 113.43
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 3.56
Molar Refractivity 110.85

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Created at
20th Apr 2021
Updated at
20th Apr 2021