Structure Database (LMSD)

Systematic Name
(22E,24R)-9α,15α-dihydroxyergosta-4,6,8(14),22-tetraen-3-one
Synonyms
LM ID
LMST01031193
Formula
Exact Mass
Calculate m/z
424.297745
Sum Composition
Status
Active

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Talaromyces stipitatus (#28564)
Eurotiomycetes (#147545)
Five undescribed steroids from Talaromyces stipitatus and their cytotoxic activities against hepatoma cell lines.,
Phytochemistry, 2021
Pubmed ID: 34087503

String Representations

InChiKey (Click to copy)
ZYMLXUQIZWMDND-SMDPGSKESA-N
InChi (Click to copy)
InChI=1S/C28H40O3/c1-17(2)18(3)7-8-19(4)23-16-24(30)25-22-10-9-20-15-21(29)11-12-27(20,6)28(22,31)14-13-26(23,25)5/h7-10,15,17-19,23-24,30-31H,11-14,16H2,1-6H3/b8-7+/t18-,19+,23+,24-,26+,27-,28+/m0/s1
SMILES (Click to copy)
C1CC(=O)C=C2C=CC3=C4[C@@H](O)C[C@]([H])([C@]([H])(C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC[C@]3(O)[C@@]12C

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 456.69
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.12
Molar Refractivity 126.33

Admin

Created at
18th Jun 2021
Updated at
18th Jun 2021