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Screening compounds

Roxburghine

Also known as Roxburghin, Roxburghine D, Roxburghin D

CAS 27773-32-6Formula C31H32N4O2Molar mass 492.62 g/mol
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Roxburghine chemical structure, C31H32N4O2, CAS 27773-32-6
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
27773-32-6
Formula
C31H32N4O2
Molar mass
492.62 g/mol
HS code
293399
Category
Screening compounds

What is Roxburghine?

Plain description, key identifiers and synonyms

Roxburghine has been reported in Cassia roxburghii.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
methyl 2-methyl-4,14,21,31-tetrazaoctacyclo[15.15.0.02,14.03,11.05,10.019,31.020,28.022,27]dotriaconta-3(11),5,7,9,15,20(28),22,24,26-nonaene-16-carboxylate
CAS number
27773-32-6 CAS number cross-checkedOther or deprecated CAS: 30908-03-3
Molecular formula
C31H32N4O2
InChIKey
SHKMVIVFLHPOSB-UHFFFAOYSA-N
InChI
InChI=1S/C31H32N4O2/c1-31-24-17-34-13-11-20-18-7-3-5-9-25(18)32-28(20)27(34)15-22(24)23(30(36)37-2)16-35(31)14-12-21-19-8-4-6-10-26(19)33-29(21)31/h3-10,16,22,24,27,32-33H,11-15,17H2,1-2H3
SMILES (canonical and isomeric)
CC12C3CN4CCC5=C(C4CC3C(=CN1CCC6=C2NC7=CC=CC=C67)C(=O)OC)NC8=CC=CC=C58

Synonyms

  • Roxburghin
  • Roxburghine D
  • Roxburghin D
  • methyl 2-methyl-4,14,21,31-tetrazaoctacyclo(15.15.0.02,14.03,11.05,10.019,31.020,28.022,27)dotriaconta-3(11),5,7,9,15,20(28),22,24,26-nonaene-16-carboxylate
  • methyl 2-methyl-4,14,21,31-tetrazaoctacyclo[15.15.0.02,14.03,11.05,10.019,31.020,28.022,27]dotriaconta-3(11),5,7,9,15,20(28),22,24,26-nonaene-16-carboxylate
  • Roxburghine a
  • Roxburghinea
  • Roxburghine c
  • Methyl 16b-methyl-5,5b,6,6a,10,11,16,16b,16c,17,19,20-dodecahydrobisindolo[2',3':3,4]pyrido[2,1-a:2',1'-g][2,7]naphthyridine-7-carboxylate
  • Methyl 16b-methyl-5,5b,6,6a,10,11,16,16b,16c,17,19,20-dodecahydrodiindolo[2',3':3,4]pyrido[2,1-a:2,1-g][2,7]naphthyridine-7-carboxylate #

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
492.62 g/molcalc.
Exact mass
492.2525 Dacalc.
LogP (octanol/water)
5.03calc.
Topological polar surface area
64.36 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
4calc.
Rotatable bonds
1calc.
Heavy atoms
37calc.
Rings
8calc.
Aromatic rings
4calc.
Fraction sp3 carbons
0.39calc.
Formal charge
0calc.
Stereocentres
4calc.
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, C1=CN2CCc3c([nH]c4ccccc34)C2C2CN3CCc4c([nH]c5ccccc45)C3CC12

C1=CN2CCc3c([nH]c4ccccc34)C2C2CN3CCc4c([nH]c5ccccc45)C3CC12

8 rings, 32 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.

Roxburghine suppliers

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

Frequently asked questions

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

What is Roxburghine?

Roxburghine has been reported in Cassia roxburghii.

What is the CAS number of Roxburghine?

The CAS registry number of Roxburghine is 27773-32-6. Other or deprecated CAS numbers: 30908-03-3.

What is the molecular formula and weight of Roxburghine?

The molecular formula of Roxburghine is C31H32N4O2 and its molar mass is 492.62 g/mol.

What is Roxburghine used for?

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

Is Roxburghine hazardous?

No GHS hazard classification for Roxburghine 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 Roxburghine?

Roxburghine 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 Roxburghine?

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

What is the price of Roxburghine?

Suppliers quote Roxburghine 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 Roxburghine

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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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