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Heterocyclic compounds

Scopadonnine

Also known as 1,4-Naphthalenedicarboxylic acid, 1,2,3,4-tetrahydro-1-phenyl-, bis(9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2,4))-nonyl-7-yl) ester, stereoisomer

CAS 545-85-7Formula C34H38N2O6Molar mass 570.69 g/mol
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Scopadonnine chemical structure, C34H38N2O6, CAS 545-85-7
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
545-85-7
Formula
C34H38N2O6
Molar mass
570.69 g/mol
HS code
293399
Category
Heterocyclic compounds

What is Scopadonnine?

Plain description, key identifiers and synonyms

Scopadonnine has been reported in Datura leichhardtii.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
bis(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) (1S)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate
CAS number
545-85-7
Molecular formula
C34H38N2O6
InChIKey
DZKBRKKSFHBYIN-NXQBWTBDSA-N
InChI
InChI=1S/C34H38N2O6/c1-35-24-14-19(15-25(35)29-28(24)41-29)39-32(37)22-12-13-34(18-8-4-3-5-9-18,23-11-7-6-10-21(22)23)33(38)40-20-16-26-30-31(42-30)27(17-20)36(26)2/h3-11,19-20,22,24-31H,12-17H2,1-2H3/t19?,20?,22-,24?,25?,26?,27?,28?,29?,30?,31?,34?/m0/s1
Canonical SMILES
CN1C2CC(OC(=O)C3CCC(C(=O)OC4CC5C6OC6C(C4)N5C)(c4ccccc4)c4ccccc43)CC1C1OC12
Isomeric SMILES
CN1C2CC(CC1C3C2O3)OC(=O)[C@H]4CCC(C5=CC=CC=C45)(C6=CC=CC=C6)C(=O)OC7CC8C9C(O9)C(C7)N8C

Synonyms

  • 1,4-Naphthalenedicarboxylic acid, 1,2,3,4-tetrahydro-1-phenyl-, bis(9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2,4))-nonyl-7-yl) ester, stereoisomer

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
570.69 g/molcalc.
Exact mass
570.273 Dacalc.
LogP (octanol/water)
3.16calc.
Topological polar surface area
84.14 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
8calc.
Rotatable bonds
5calc.
Heavy atoms
42calc.
Rings
9calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.59calc.
Formal charge
0calc.
Stereocentres
10calc.
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=C(OC1CC2NC(C1)C1OC21)C1CCC(C(=O)OC2CC3NC(C2)C2OC32)(c2ccccc2)c2ccccc21

O=C(OC1CC2NC(C1)C1OC21)C1CCC(C(=O)OC2CC3NC(C2)C2OC32)(c2ccccc2)c2ccccc21

9 rings, 40 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.

Scopadonnine suppliers

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Scopadonnine price

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Uses and applications

What the substance is used for, by industry and function

Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.

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 Scopadonnine is traded under.

HS 2933.99Indicative HS code

Heterocyclic compounds with nitrogen hetero-atom(s) only, other

World exports in 2024
$12.1B
−31.0% vs 2023, imports $28.8B
2019 to 2024
Top exporters
  1. China30.5%
  2. India * partner reported16.3%
  3. Ireland9.0%
Top importers
  1. Slovenia31.7%
  2. Italy24.2%
  3. United States5.0%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

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

What is Scopadonnine?

Scopadonnine has been reported in Datura leichhardtii.

What is the CAS number of Scopadonnine?

The CAS registry number of Scopadonnine is 545-85-7.

What is the molecular formula and weight of Scopadonnine?

The molecular formula of Scopadonnine is C34H38N2O6 and its molar mass is 570.69 g/mol.

Is Scopadonnine hazardous?

No GHS hazard classification for Scopadonnine 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 Scopadonnine?

Scopadonnine is usually classified under HS code 293399 (Heterocyclic compounds with nitrogen hetero-atom(s) only, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Scopadonnine?

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What is the price of Scopadonnine?

Suppliers quote Scopadonnine 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

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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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