Structure Database (LMSD)
Systematic Name
(22E,24R)-25-hydroxy-3,3-dimethoxy-11α-acetoxyergosta-7,22-diene-6-one
Synonyms
LM ID
LMST01031341
Formula
Exact Mass
Calculate m/z
530.36074
Sum Composition
Status
Active
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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
J Nat Prod, 2023
Pubmed ID:
37676247
String Representations
InChiKey (Click to copy)
BEEWHAOMJAFLOP-WAWHHZANSA-N
InChi (Click to copy)
InChI=1S/C32H50O6/c1-19(10-11-20(2)29(4,5)35)23-12-13-24-22-16-26(34)25-17-32(36-8,37-9)15-14-30(25,6)28(22)27(38-21(3)33)18-31(23,24)7/h10-11,16,19-20,23-25,27-28,35H,12-15,17-18H2,1-9H3/b11-10+/t19-,20+,23-,24+,25-,27-,28?,30+,31-/m1/s1
SMILES (Click to copy)
C1C[C@@](OC)(OC)C[C@]2([H])C(=O)C=C3[C@]4([H])CC[C@]([H])([C@H](C)/C=C/[C@H](C)C(O)(C)C)[C@@]4(C)C[C@@H](OC(C)=O)C3[C@@]12C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
38
Rings
4
Aromatic Rings
Rotatable Bonds
8
Van der Waals Molecular Volume
554.90
Topological Polar Surface Area
82.06
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
6
logP
6.73
Molar Refractivity
148.57
Admin
Created at
10th Nov 2023
Updated at
10th Nov 2023