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Acetylaranotin

CAT: 0013-GTR19195944-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195944-02Size:100 mg
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Description
Acetylaranotin is an epipolythiodioxopiperazine (ETP) fungal metabolite distinguished by its characteristic seven-membered 4,5-dihydrooxepine ring. It serves as a valuable research tool for studying ETP biosynthesis and its associated biological activities in biochemical and pharmacological assays.
CAS Number
20485-01-2
Smiles
O=C1[C@@]23N ([C@]4 (C (C2) =COC=C[C@@H]4OC (C) =O) [H]) C (=O) [C@]5 (N1[C@]6 (C (C5) =COC=C[C@@H]6OC (C) =O) [H]) SS3
Molecular Formula
C22H20N2O8S2
Molecular Weight
504.53
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Acetylaranotin

Acetylaranotin is a member of indoles, an organic disulfide, an organic heteropentacyclic compound and a member of 2,5-diketopiperazines.

CAS Number20485-01-2
PubChem CID161315
IUPAC Name(16-acetyloxy-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.01,14.03,12.04,10.015,21]tetracosa-6,9,17,20-tetraen-5-yl) acetate
Molecular FormulaC22H20N2O8S2
Molecular Weight504.5
XLogP-0.8
Topological Polar Surface Area162
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity1060
SMILES
CC(=O)OC1C=COC=C2C1N3C(=O)C45CC6=COC=CC(C6N4C(=O)C3(C2)SS5)OC(=O)C
InChI
InChI=1S/C22H20N2O8S2/c1-11(25)31-15-3-5-29-9-13-7-21-20(28)24-18-14(10-30-6-4-16(18)32-12(2)26)8-22(24,34-33-21)19(27)23(21)17(13)15/h3-6,9-10,15-18H,7-8H2,1-2H3
InChIKey
OHTZNUUGYPDWEB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Acetylaranotin
CAS: 20485-01-2
CID: 161315
Formula: C22H20N2O8S2
MW: 504.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight504.5
XLogP3-0.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass504.06610795
Monoisotopic Mass504.06610795
Topological Polar Surface Area162 Ų
Heavy Atom Count34
Formal Charge0
Complexity1060
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count6
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-122474Acetylaranotin

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