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Screening compounds

Orb3136456

CAS 3095005-44-7Formula C34H37N3O7Molar mass 599.68 g/mol
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Orb3136456 chemical structure, C34H37N3O7, CAS 3095005-44-7
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
3095005-44-7
Formula
C34H37N3O7
Molar mass
599.68 g/mol
HS code
293499
Category
Screening compounds

What is Orb3136456?

Plain description, key identifiers and synonyms

Orb3136456 is a chemical substance with the molecular formula C34H37N3O7 and a molar mass of 599.68 g/mol. Its CAS registry number is 3095005-44-7. The IUPAC name is tert-butyl N-[3-[(1R,3S,3aR,8bR)-1-(aminomethyl)-8b-hydroxy-8-methoxy-3a-(4-methoxyphenyl)-6-(1,3-oxazol-2-yl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-3-yl]phenyl]carbamate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
tert-butyl N-[3-[(1R,3S,3aR,8bR)-1-(aminomethyl)-8b-hydroxy-8-methoxy-3a-(4-methoxyphenyl)-6-(1,3-oxazol-2-yl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-3-yl]phenyl]carbamate
CAS number
3095005-44-7
Molecular formula
C34H37N3O7
InChIKey
BNFIJGYXVIORQU-TTXYBDPCSA-N
InChI
InChI=1S/C34H37N3O7/c1-32(2,3)44-31(38)37-24-8-6-7-20(15-24)26-18-23(19-35)33(39)29-27(41-5)16-21(30-36-13-14-42-30)17-28(29)43-34(26,33)22-9-11-25(40-4)12-10-22/h6-17,23,26,39H,18-19,35H2,1-5H3,(H,37,38)/t23-,26+,33-,34+/m1/s1
Canonical SMILES
COc1ccc(C23Oc4cc(-c5ncco5)cc(OC)c4C2(O)C(CN)CC3c2cccc(NC(=O)OC(C)(C)C)c2)cc1
Isomeric SMILES
CC(C)(C)OC(=O)NC1=CC=CC(=C1)[C@@H]2C[C@@H]([C@@]3([C@]2(OC4=C3C(=CC(=C4)C5=NC=CO5)OC)C6=CC=C(C=C6)OC)O)CN

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
599.68 g/molcalc.
Exact mass
599.2632 Dacalc.
LogP (octanol/water)
5.94calc.
Topological polar surface area
138.3 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
9calc.
Rotatable bonds
7calc.
Heavy atoms
44calc.
Rings
6calc.
Aromatic rings
4calc.
Fraction sp3 carbons
0.35calc.
Formal charge
0calc.
Stereocentres
4calc.
Lipinski rule of five
Fails (2 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, c1ccc(C2CCC3c4ccc(-c5ncco5)cc4OC23c2ccccc2)cc1

c1ccc(C2CCC3c4ccc(-c5ncco5)cc4OC23c2ccccc2)cc1

6 rings, 29 atoms.

2 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.

Orb3136456 suppliers

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Orb3136456 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 Orb3136456 is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024
$26.7B
+15.0% vs 2023, imports $26.3B
2019 to 2024
Top exporters
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

The HS code shown for Orb3136456 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb3136456, based on the data on this page

What is Orb3136456?

Orb3136456 is a chemical substance with the molecular formula C34H37N3O7 and a molar mass of 599.68 g/mol. Its CAS registry number is 3095005-44-7.

What is the CAS number of Orb3136456?

The CAS registry number of Orb3136456 is 3095005-44-7.

What is the molecular formula and weight of Orb3136456?

The molecular formula of Orb3136456 is C34H37N3O7 and its molar mass is 599.68 g/mol.

What is Orb3136456 used for?

Known uses and roles of Orb3136456 include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Orb3136456 hazardous?

No GHS hazard classification for Orb3136456 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 Orb3136456?

Orb3136456 is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Orb3136456?

Post a free request on CompoundList and suppliers of Orb3136456 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Orb3136456?

Suppliers quote Orb3136456 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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