Structure Database (LMSD)

Systematic Name
(22E,24R)-6β-methoxy-9α,11α-epoxyergosta-7,22-diene-3β,5α-diol
Synonyms
LM ID
LMST01031339
Formula
Exact Mass
Calculate m/z
458.33961
Sum Composition
Status
Active

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Talaromyces adpressus (#1974180)
Eurotiomycetes (#147545)
Cytotoxic Ergosteroids from a Strain of the Fungus Talaromyces adpressus.,
J Nat Prod, 2023
Pubmed ID: 37676247

String Representations

InChiKey (Click to copy)
FERGOJNRXIABCP-PBFVRZMNSA-N
InChi (Click to copy)
InChI=1S/C29H46O4/c1-17(2)18(3)8-9-19(4)21-10-11-22-23-14-24(32-7)28(31)15-20(30)12-13-27(28,6)29(23)25(33-29)16-26(21,22)5/h8-9,14,17-22,24-25,30-31H,10-13,15-16H2,1-7H3/b9-8+/t18-,19+,20-,21+,22-,24+,25+,26+,27-,28-,29-/m0/s1
SMILES (Click to copy)
C1C[C@H](O)C[C@]2(O)[C@H](OC)C=C3[C@]4([H])CC[C@]([H])([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)C[C@H]4O[C@@]34[C@@]12C

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 478.34
Topological Polar Surface Area 62.22
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.71
Molar Refractivity 133.20

Admin

Created at
10th Nov 2023
Updated at
10th Nov 2023