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Screening compounds

Exserohilone

Also known as (1S,4R,5R,9R,11S,14R,15R,19R)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-6,16-diene-2,8,12,18-tetrone, (1S,4R,5R,9R,11S,14R,15R,19R)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo(11.7.0.03,11.04,9.014,19)icosa-6,16-diene-2,8,12,18-tetrone

CAS 99572-22-2Formula C20H22N2O6S2Molar mass 450.54 g/mol
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Exserohilone chemical structure, C20H22N2O6S2, CAS 99572-22-2
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
99572-22-2
Formula
C20H22N2O6S2
Molar mass
450.54 g/mol
HS code
293359
Category
Screening compounds

What is Exserohilone?

Plain description, key identifiers and synonyms

Exserohilone is a member of indoles.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(1S,4R,5R,9R,11S,14R,15R,19R)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-6,16-diene-2,8,12,18-tetrone
CAS number
99572-22-2
Molecular formula
C20H22N2O6S2
InChIKey
FWPMSYUTOOUASJ-GFIYPFTLSA-N
InChI
InChI=1S/C20H22N2O6S2/c1-29-19-7-9-11(23)3-5-13(25)15(9)21(19)18(28)20(30-2)8-10-12(24)4-6-14(26)16(10)22(20)17(19)27/h3-6,9-10,13-16,25-26H,7-8H2,1-2H3/t9-,10-,13+,14+,15+,16+,19-,20-/m0/s1
Canonical SMILES
CSC12CC3C(=O)C=CC(O)C3N1C(=O)C1(SC)CC3C(=O)C=CC(O)C3N1C2=O
Isomeric SMILES
CS[C@]12C[C@@H]3[C@@H](N1C(=O)[C@]4(C[C@@H]5[C@@H](N4C2=O)[C@@H](C=CC5=O)O)SC)[C@@H](C=CC3=O)O

Synonyms

  • (1S,4R,5R,9R,11S,14R,15R,19R)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-6,16-diene-2,8,12,18-tetrone
  • (1S,4R,5R,9R,11S,14R,15R,19R)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo(11.7.0.03,11.04,9.014,19)icosa-6,16-diene-2,8,12,18-tetrone

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
450.54 g/molcalc.
Exact mass
450.0919 Dacalc.
LogP (octanol/water)
-0.45calc.
Topological polar surface area
115.2 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
8calc.
Rotatable bonds
2calc.
Heavy atoms
30calc.
Rings
5calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.6calc.
Formal charge
0calc.
Stereocentres
8calc.
Lipinski rule of five
Passes (0 violations)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=C1C=CCC2C1CC1C(=O)N3C(CC4C(=O)C=CCC43)C(=O)N12

O=C1C=CCC2C1CC1C(=O)N3C(CC4C(=O)C=CCC43)C(=O)N12

5 rings, 24 atoms.

No other chemical in our database has 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.

Exserohilone suppliers

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Exserohilone 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 Exserohilone is traded under.

HS 2933.59Indicative HS code

Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring, other

World exports in 2024
$18.4B
+10.5% vs 2023, imports $24.8B
2019 to 2024
Top exporters
  1. Ireland43.6%
  2. Switzerland * partner reported26.3%
  3. China7.9%
Top importers
  1. Slovenia30.3%
  2. United States30.1%
  3. Germany15.3%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

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

Frequently asked questions

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

What is Exserohilone?

Exserohilone is a member of indoles.

What is the CAS number of Exserohilone?

The CAS registry number of Exserohilone is 99572-22-2.

What is the molecular formula and weight of Exserohilone?

The molecular formula of Exserohilone is C20H22N2O6S2 and its molar mass is 450.54 g/mol.

What is Exserohilone used for?

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

Is Exserohilone hazardous?

No GHS hazard classification for Exserohilone 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 Exserohilone?

Exserohilone is usually classified under HS code 293359 (Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Exserohilone?

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

What is the price of Exserohilone?

Suppliers quote Exserohilone 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 Exserohilone

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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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