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Screening compounds

Duocarmycin MB

Also known as tert-butyl N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]carbamate, (S)-Duocarmycin MB, tert-butyl N-{2-[(1S)-1-(chloromethyl)-5-hydroxy-1H,2H,3H-benzo[e]indole-3-carbonyl]-1H-indol-6-yl}carbamate

CAS 1613286-58-0Formula C27H26ClN3O4Molar mass 491.98 g/mol
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Duocarmycin MB chemical structure, C27H26ClN3O4, CAS 1613286-58-0
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
1613286-58-0
Formula
C27H26ClN3O4
Molar mass
491.98 g/mol
HS code
293399
Category
Screening compounds

What is Duocarmycin MB?

Plain description, key identifiers and synonyms

Duocarmycin MB is a chemical substance with the molecular formula C27H26ClN3O4 and a molar mass of 491.98 g/mol. Its CAS registry number is 1613286-58-0. The IUPAC name is tert-butyl N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]carbamate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
tert-butyl N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]carbamate
CAS number
1613286-58-0
Molecular formula
C27H26ClN3O4
InChIKey
IVUIPHKZPNUXGG-MRXNPFEDSA-N
InChI
InChI=1S/C27H26ClN3O4/c1-27(2,3)35-26(34)29-17-9-8-15-10-21(30-20(15)11-17)25(33)31-14-16(13-28)24-19-7-5-4-6-18(19)23(32)12-22(24)31/h4-12,16,30,32H,13-14H2,1-3H3,(H,29,34)/t16-/m1/s1
Canonical SMILES
CC(C)(C)OC(=O)Nc1ccc2cc(C(=O)N3CC(CCl)c4c3cc(O)c3ccccc43)[nH]c2c1
Isomeric SMILES
CC(C)(C)OC(=O)NC1=CC2=C(C=C1)C=C(N2)C(=O)N3C[C@H](C4=C3C=C(C5=CC=CC=C54)O)CCl

Synonyms

  • tert-butyl N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]carbamate
  • (S)-Duocarmycin MB
  • tert-butyl N-{2-[(1S)-1-(chloromethyl)-5-hydroxy-1H,2H,3H-benzo[e]indole-3-carbonyl]-1H-indol-6-yl}carbamate
  • 1,1-Dimethylethyl N-[2-[[(1S)-1-(chloromethyl)-1,2-dihydro-5-hydroxy-3H-benz[e]indol-3-yl]carbonyl]-1H-indol-6-yl]carbamate

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
491.98 g/molcalc.
Exact mass
491.1612 Dacalc.
LogP (octanol/water)
6.36calc.
Topological polar surface area
94.66 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
4calc.
Rotatable bonds
3calc.
Heavy atoms
35calc.
Rings
5calc.
Aromatic rings
4calc.
Fraction sp3 carbons
0.26calc.
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=C(c1cc2ccccc2[nH]1)N1CCc2c1ccc1ccccc21

O=C(c1cc2ccccc2[nH]1)N1CCc2c1ccc1ccccc21

5 rings, 24 atoms.

4 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.

Duocarmycin MB suppliers

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

Frequently asked questions

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

What is Duocarmycin MB?

Duocarmycin MB is a chemical substance with the molecular formula C27H26ClN3O4 and a molar mass of 491.98 g/mol. Its CAS registry number is 1613286-58-0. The IUPAC name is tert-butyl N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]carbamate.

What is the CAS number of Duocarmycin MB?

The CAS registry number of Duocarmycin MB is 1613286-58-0.

What is the molecular formula and weight of Duocarmycin MB?

The molecular formula of Duocarmycin MB is C27H26ClN3O4 and its molar mass is 491.98 g/mol.

What is Duocarmycin MB used for?

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

Is Duocarmycin MB hazardous?

No GHS hazard classification for Duocarmycin MB 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 MB?

Duocarmycin MB 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 MB?

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

What is the price of Duocarmycin MB?

Suppliers quote Duocarmycin MB 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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