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Screening compounds

Orb3181827

CAS 377733-69-2Formula C32H37NO13Molar mass 643.64 g/mol
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Orb3181827 chemical structure, C32H37NO13, CAS 377733-69-2
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
377733-69-2
Formula
C32H37NO13
Molar mass
643.64 g/mol
HS code
293299
Category
Screening compounds

What is Orb3181827?

Plain description, key identifiers and synonyms

Orb3181827 is a chemical substance with the molecular formula C32H37NO13 and a molar mass of 643.64 g/mol. Its CAS registry number is 377733-69-2. The IUPAC name is tert-butyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
tert-butyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate
CAS number
377733-69-2
Molecular formula
C32H37NO13
InChIKey
MXDDDJXQGPLLCJ-UGNIKOISSA-N
InChI
InChI=1S/C32H37NO13/c1-13-25(36)16(33-30(41)46-31(2,3)4)9-20(44-13)45-18-11-32(42,19(35)12-34)10-15-22(18)29(40)24-23(27(15)38)26(37)14-7-6-8-17(43-5)21(14)28(24)39/h6-8,13,16,18,20,25,34,36,38,40,42H,9-12H2,1-5H3,(H,33,41)/t13-,16-,18-,20-,25+,32-/m0/s1
Canonical SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)OC(C)(C)C)C(O)C(C)O1
Isomeric SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)NC(=O)OC(C)(C)C)O

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
643.64 g/molcalc.
Exact mass
643.2265 Dacalc.
LogP (octanol/water)
1.57calc.
Topological polar surface area
218.4 Ųcalc.
Hydrogen bond donors
6calc.
Hydrogen bond acceptors
13calc.
Rotatable bonds
6calc.
Heavy atoms
46calc.
Rings
5calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.5calc.
Formal charge
0calc.
Stereocentres
6calc.
Lipinski rule of five
Fails (3 violations)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=C1c2ccccc2C(=O)c2cc3c(cc21)CCCC3OC1CCCCO1

O=C1c2ccccc2C(=O)c2cc3c(cc21)CCCC3OC1CCCCO1

5 rings, 27 atoms.

442 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.

Orb3181827 suppliers

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Orb3181827 price

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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 Orb3181827 is traded under.

HS 2932.99Indicative HS code

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

World exports in 2024
$3.81B
+10.3% vs 2023, imports $7.05B
2019 to 2024
Top exporters
  1. China28.9%
  2. Switzerland * partner reported12.7%
  3. Germany7.8%
Top importers
  1. United States49.7%
  2. China11.9%
  3. India * partner reported3.3%

* Partner reported figures, a lower bound.

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

The HS code shown for Orb3181827 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb3181827, based on the data on this page

What is Orb3181827?

Orb3181827 is a chemical substance with the molecular formula C32H37NO13 and a molar mass of 643.64 g/mol. Its CAS registry number is 377733-69-2.

What is the CAS number of Orb3181827?

The CAS registry number of Orb3181827 is 377733-69-2.

What is the molecular formula and weight of Orb3181827?

The molecular formula of Orb3181827 is C32H37NO13 and its molar mass is 643.64 g/mol.

What is Orb3181827 used for?

Known uses and roles of Orb3181827 include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Orb3181827 hazardous?

No GHS hazard classification for Orb3181827 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 Orb3181827?

Orb3181827 is usually classified under HS code 293299 (Heterocyclic compounds with oxygen hetero-atom(s) only, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Orb3181827?

Post a free request on CompoundList and suppliers of Orb3181827 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Orb3181827?

Suppliers quote Orb3181827 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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