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Heterocyclic building blocks

Ditryptophenaline

Also known as (-)-Ditryptophenaline, Chaetocin, 2,5:2',5'-dide(epidithio)-19,19'-dideoxy-19,19'-diphenyl-, (2'beta,5'alpha,7'S,15'beta)-

CAS 64947-43-9Formula C42H40N6O4Molar mass 692.82 g/mol
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Ditryptophenaline chemical structure, C42H40N6O4, CAS 64947-43-9
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
64947-43-9
Formula
C42H40N6O4
Molar mass
692.82 g/mol
HS code
293359
Category
Heterocyclic building blocks

What is Ditryptophenaline?

Plain description, key identifiers and synonyms

Ditryptophenaline has been reported in Aspergillus flavus.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(1S,4S,7S,9S)-4-benzyl-9-[(1S,4S,7S,9S)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CAS number
64947-43-9
Molecular formula
C42H40N6O4
InChIKey
IQIGYVQQRKFGLN-HSYVCWSSSA-N
InChI
InChI=1S/C42H40N6O4/c1-45-31(21-25-13-5-3-6-14-25)37(51)47-33(35(45)49)23-41(27-17-9-11-19-29(27)43-39(41)47)42-24-34-36(50)46(2)32(22-26-15-7-4-8-16-26)38(52)48(34)40(42)44-30-20-12-10-18-28(30)42/h3-20,31-34,39-40,43-44H,21-24H2,1-2H3/t31-,32-,33-,34-,39-,40-,41+,42+/m0/s1
Canonical SMILES
CN1C(=O)C2CC3(C45CC6C(=O)N(C)C(Cc7ccccc7)C(=O)N6C4Nc4ccccc45)c4ccccc4NC3N2C(=O)C1Cc1ccccc1
Isomeric SMILES
CN1[C@H](C(=O)N2[C@H](C1=O)C[C@@]3([C@H]2NC4=CC=CC=C43)[C@@]56C[C@H]7C(=O)N([C@H](C(=O)N7[C@@H]5NC8=CC=CC=C68)CC9=CC=CC=C9)C)CC1=CC=CC=C1

Synonyms

  • (-)-Ditryptophenaline
  • Chaetocin, 2,5:2',5'-dide(epidithio)-19,19'-dideoxy-19,19'-diphenyl-, (2'beta,5'alpha,7'S,15'beta)-

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
692.82 g/molcalc.
Exact mass
692.3111 Dacalc.
LogP (octanol/water)
3.73calc.
Topological polar surface area
105.3 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
6calc.
Rotatable bonds
5calc.
Heavy atoms
52calc.
Rings
10calc.
Aromatic rings
4calc.
Fraction sp3 carbons
0.33calc.
Formal charge
0calc.
Stereocentres
8calc.
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=C1NC(Cc2ccccc2)C(=O)N2C1CC1(C34CC5C(=O)NC(Cc6ccccc6)C(=O)N5C3Nc3ccccc34)c3ccccc3NC21

O=C1NC(Cc2ccccc2)C(=O)N2C1CC1(C34CC5C(=O)NC(Cc6ccccc6)C(=O)N5C3Nc3ccccc34)c3ccccc3NC21

10 rings, 50 atoms.

1 other chemical 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.

Ditryptophenaline suppliers

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

Frequently asked questions

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

What is Ditryptophenaline?

Ditryptophenaline has been reported in Aspergillus flavus.

What is the CAS number of Ditryptophenaline?

The CAS registry number of Ditryptophenaline is 64947-43-9.

What is the molecular formula and weight of Ditryptophenaline?

The molecular formula of Ditryptophenaline is C42H40N6O4 and its molar mass is 692.82 g/mol.

What is Ditryptophenaline used for?

Known uses and roles of Ditryptophenaline include building blocks in research and laboratory.

Is Ditryptophenaline hazardous?

No GHS hazard classification for Ditryptophenaline 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 Ditryptophenaline?

Ditryptophenaline 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 Ditryptophenaline?

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

What is the price of Ditryptophenaline?

Suppliers quote Ditryptophenaline 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 Ditryptophenaline

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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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