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Screening compounds

Apateline

CAS 68779-85-1Formula C34H32N2O5Molar mass 548.64 g/mol
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Apateline chemical structure, C34H32N2O5, CAS 68779-85-1
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
68779-85-1
Formula
C34H32N2O5
Molar mass
548.64 g/mol
HS code
293499
Category
Screening compounds

What is Apateline?

Plain description, key identifiers and synonyms

Apateline is a phenylpropanoid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(8R,21S)-27-methoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-ol
CAS number
68779-85-1
Molecular formula
C34H32N2O5
InChIKey
AFGMWONXXNDGGE-FTJBHMTQSA-N
InChI
InChI=1S/C34H32N2O5/c1-36-12-10-22-17-31(38-2)33-34-32(22)26(36)14-19-3-6-23(7-4-19)39-28-15-20(5-8-27(28)37)13-25-24-18-30(41-34)29(40-33)16-21(24)9-11-35-25/h3-8,15-18,25-26,35,37H,9-14H2,1-2H3/t25-,26+/m1/s1
Canonical SMILES
COc1cc2c3c4c1Oc1cc5c(cc1O4)C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)NCC5
Isomeric SMILES
CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@@H]7C8=CC(=C(O3)C=C8CCN7)O4)O)OC

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
548.64 g/molcalc.
Exact mass
548.2311 Dacalc.
LogP (octanol/water)
6.61calc.
Topological polar surface area
72.42 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
7calc.
Rotatable bonds
1calc.
Heavy atoms
41calc.
Rings
9calc.
Aromatic rings
4calc.
Fraction sp3 carbons
0.29calc.
Formal charge
0calc.
Stereocentres
2calc.
Lipinski rule of five
Fails (2 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, c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc4c(c31)Oc1cc3c(cc1O4)CCNC3C2

c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc4c(c31)Oc1cc3c(cc1O4)CCNC3C2

9 rings, 37 atoms.

10 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.

Apateline suppliers

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Apateline price

Indicative price range per kg from live supplier offers

No published prices right now

Suppliers quote this chemical on request. Send one free request and compare quotes side by side.

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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 Apateline 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 Apateline is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

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

What is Apateline?

Apateline is a phenylpropanoid.

What is the CAS number of Apateline?

The CAS registry number of Apateline is 68779-85-1.

What is the molecular formula and weight of Apateline?

The molecular formula of Apateline is C34H32N2O5 and its molar mass is 548.64 g/mol.

What is Apateline used for?

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

Is Apateline hazardous?

No GHS hazard classification for Apateline 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 Apateline?

Apateline 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 Apateline?

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

What is the price of Apateline?

Suppliers quote Apateline 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 Apateline

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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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