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Screening compounds

Acetylaranotin

Also known as (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, A21101 II, (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

CAS 20485-01-2Formula C22H20N2O8S2Molar mass 504.54 g/mol
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Acetylaranotin chemical structure, C22H20N2O8S2, CAS 20485-01-2
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
20485-01-2
Formula
C22H20N2O8S2
Molar mass
504.54 g/mol
HS code
293499
Category
Screening compounds

What is Acetylaranotin?

Plain description, key identifiers and synonyms

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

Identifiers

Registry numbers, names and line notations, tap to copy

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
CAS number
20485-01-2 CAS number cross-checked
Molecular formula
C22H20N2O8S2
UNII
VPJ3BS923N
InChIKey
OHTZNUUGYPDWEB-UHFFFAOYSA-N
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
SMILES (canonical and isomeric)
CC(=O)OC1C=COC=C2C1N3C(=O)C45CC6=COC=CC(C6N4C(=O)C3(C2)SS5)OC(=O)C

Synonyms

  • (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
  • A21101 II
  • (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
  • LL-S88ALPHA
  • 8H,16H-7a,15a-Epidithio-7H,15H-bisoxepino(3',4':4,5)-pyrrolo(1,2-a:1',2'-d)pyrazine-7,15-dione, 5,5a,13,13a-tetrahydro-5,13-dihydroxy-, diacetate (ester)
  • Antibiotic LL-S-88-A
  • LL-S 88
  • 7,15-Dioxo-5,5a,13,13a-tetrahydro-7H,8H,15H,16H-7a,15a-epidithiobisoxepino[3',4':4,5]pyrrolo[1,2-a:1',2'-d]pyrazine-5,13-diyl diacetate

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
504.54 g/molcalc.
Exact mass
504.0661 Dacalc.
LogP (octanol/water)
1.71calc.
Topological polar surface area
111.7 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
10calc.
Rotatable bonds
2calc.
Heavy atoms
34calc.
Rings
7calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.46calc.
Formal charge
0calc.
Stereocentres
6calc.
Lipinski rule of five
Passes (1 violation)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C1N2C3CC=COC=C3CC23SSC12CC1=COC=CCC1N2C3=O

O=C1N2C3CC=COC=C3CC23SSC12CC1=COC=CCC1N2C3=O

7 rings, 26 atoms.

3 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Acetylaranotin suppliers

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Acetylaranotin price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Acetylaranotin is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024
$26.7B
+15.0% vs 2023, imports $26.3B
2019 to 2024
Top exporters
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

The HS code shown for Acetylaranotin is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Acetylaranotin, based on the data on this page

What is Acetylaranotin?

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

What is the CAS number of Acetylaranotin?

The CAS registry number of Acetylaranotin is 20485-01-2.

What is the molecular formula and weight of Acetylaranotin?

The molecular formula of Acetylaranotin is C22H20N2O8S2 and its molar mass is 504.54 g/mol.

What is Acetylaranotin used for?

Known uses and roles of Acetylaranotin include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Acetylaranotin hazardous?

No GHS hazard classification for Acetylaranotin is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Acetylaranotin?

Acetylaranotin is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Acetylaranotin?

Post a free request on CompoundList and suppliers of Acetylaranotin will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Acetylaranotin?

Suppliers quote Acetylaranotin on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Acetylaranotin

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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