Structure Database (LMSD)

Systematic Name
(22E,24R)-6α-methoxy-7α,15β-dihydroxyergosta-4,8(14),22-triene-3-one
Synonyms
LM ID
LMST01031183
Formula
Exact Mass
Calculate m/z
456.32396
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)
GGRLGVSMJUADMI-RDLMCVQJSA-N
InChi (Click to copy)
InChI=1S/C29H44O4/c1-16(2)17(3)8-9-18(4)21-15-23(31)25-24-20(11-13-29(21,25)6)28(5)12-10-19(30)14-22(28)27(33-7)26(24)32/h8-9,14,16-18,20-21,23,26-27,31-32H,10-13,15H2,1-7H3/b9-8+/t17-,18+,20-,21+,23+,26-,27+,28+,29+/m0/s1
SMILES (Click to copy)
C1CC(=O)C=C2[C@@H](OC)[C@@H](O)C3=C4[C@H](O)C[C@]([H])([C@]([H])(C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]12C

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 485.42
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.11
Molar Refractivity 133.05

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Created at
17th Jun 2021
Updated at
17th Jun 2021