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Screening compounds

Duocarmycin D

Also known as methyl (2R)-4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3H-pyrrolo[3,2-e]indole-2-carboxylate, Methyl (2R)-4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1H,2H,3H,6H-pyrrolo(3,2-e)indole-2-carboxylic acid, Methyl (2R)-4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1H,2H,3H,6H-pyrrolo[3,2-e]indole-2-carboxylic acid

CAS 169181-35-5Formula C26H25N3O9Molar mass 523.50 g/mol
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Duocarmycin D chemical structure, C26H25N3O9, CAS 169181-35-5
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
169181-35-5
Formula
C26H25N3O9
Molar mass
523.50 g/mol
HS code
293399
Category
Screening compounds

What is Duocarmycin D?

Plain description, key identifiers and synonyms

Duocarmycin D is an alpha-amino acid ester.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
methyl (2R)-4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3H-pyrrolo[3,2-e]indole-2-carboxylate
CAS number
169181-35-5 CAS number cross-checked
Molecular formula
C26H25N3O9
InChIKey
OXYZQOYSQSPFMI-AREMUKBSSA-N
InChI
InChI=1S/C26H25N3O9/c1-26(25(34)38-5)23(32)18-17-12(10-30)9-29(14(17)8-15(31)20(18)28-26)24(33)13-6-11-7-16(35-2)21(36-3)22(37-4)19(11)27-13/h6-9,27-28,30-31H,10H2,1-5H3/t26-/m1/s1
Canonical SMILES
COC(=O)C1(C)Nc2c(O)cc3c(c(CO)cn3C(=O)c3cc4cc(OC)c(OC)c(OC)c4[nH]3)c2C1=O
Isomeric SMILES
C[C@@]1(C(=O)C2=C3C(=CC(=C2N1)O)N(C=C3CO)C(=O)C4=CC5=CC(=C(C(=C5N4)OC)OC)OC)C(=O)OC

Synonyms

  • methyl (2R)-4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3H-pyrrolo[3,2-e]indole-2-carboxylate
  • Methyl (2R)-4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1H,2H,3H,6H-pyrrolo(3,2-e)indole-2-carboxylic acid
  • Methyl (2R)-4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1H,2H,3H,6H-pyrrolo[3,2-e]indole-2-carboxylic acid
  • methyl (2R)-4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3H-pyrrolo(3,2-e)indole-2-carboxylate
  • Methyl (2R)-4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2,3,6-tetrahydropyrrolo[3,2-e]indole-2-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
523.50 g/molcalc.
Exact mass
523.1591 Dacalc.
LogP (octanol/water)
2.57calc.
Topological polar surface area
161.3 Ųcalc.
Hydrogen bond donors
4calc.
Hydrogen bond acceptors
10calc.
Rotatable bonds
6calc.
Heavy atoms
38calc.
Rings
5calc.
Aromatic rings
4calc.
Fraction sp3 carbons
0.27calc.
Formal charge
0calc.
Stereocentres
1calc.
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=C1CNc2ccc3c(ccn3C(=O)c3cc4ccccc4[nH]3)c21

O=C1CNc2ccc3c(ccn3C(=O)c3cc4ccccc4[nH]3)c21

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.

Duocarmycin D suppliers

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

Frequently asked questions

Quick answers about Duocarmycin D, based on the data on this page

What is Duocarmycin D?

Duocarmycin D is an alpha-amino acid ester.

What is the CAS number of Duocarmycin D?

The CAS registry number of Duocarmycin D is 169181-35-5.

What is the molecular formula and weight of Duocarmycin D?

The molecular formula of Duocarmycin D is C26H25N3O9 and its molar mass is 523.50 g/mol.

What is Duocarmycin D used for?

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

Is Duocarmycin D hazardous?

No GHS hazard classification for Duocarmycin D 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 Duocarmycin D?

Duocarmycin D 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 Duocarmycin D?

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

What is the price of Duocarmycin D?

Suppliers quote Duocarmycin D 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 Duocarmycin D

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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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