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Heterocyclic building blocks

Orb1309217

Formula C45H54N8O10Molar mass 866.97 g/mol
1 supplier listed
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Orb1309217 chemical structure, C45H54N8O10
2D chemical structure

Key facts

What buyers check first

All properties
Formula
C45H54N8O10
Molar mass
866.97 g/mol
HS code
293499
Category
Heterocyclic building blocks

What is Orb1309217?

Plain description, key identifiers and synonyms

Orb1309217 is a chemical substance with the molecular formula C45H54N8O10 and a molar mass of 866.97 g/mol. The IUPAC name is N-[(3S,6S,12S,15S,16S,19S,22S)-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.06,10]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
N-[(3S,6S,12S,15S,16S,19S,22S)-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.06,10]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide
Molecular formula
C45H54N8O10
InChIKey
YGXCETJZBDTKRY-HZUZZPORSA-N
InChI
InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)/t26-,31-,32-,33-,34-,36-,37-/m0/s1
Canonical SMILES
CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(c2ccccc2)NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccc(N(C)C)cc2)N(C)C(=O)C2CCCN2C1=O
Isomeric SMILES
CC[C@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CCC(=O)C[C@H]3C(=O)N[C@H](C(=O)O[C@H]([C@@H](C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=C(C=C6)N(C)C)C

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
866.97 g/molcalc.
Exact mass
866.3963 Dacalc.
LogP (octanol/water)
1.27calc.
Topological polar surface area
228 Ųcalc.
Hydrogen bond donors
4calc.
Hydrogen bond acceptors
12calc.
Rotatable bonds
7calc.
Heavy atoms
63calc.
Rings
6calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.44calc.
Formal charge
0calc.
Stereocentres
7calc.
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, O=C1CCN2C(=O)C(Cc3ccccc3)NC(=O)C3CCCN3C(=O)CNC(=O)C(NC(=O)c3ccccn3)COC(=O)C(c3ccccc3)NC(=O)C2C1

O=C1CCN2C(=O)C(Cc3ccccc3)NC(=O)C3CCCN3C(=O)CNC(=O)C(NC(=O)c3ccccn3)COC(=O)C(c3ccccc3)NC(=O)C2C1

6 rings, 55 atoms.

10 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.

Orb1309217 suppliers

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Where suppliers are based

1 supplier in 1 country

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Orb1309217 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 Orb1309217 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 Orb1309217 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb1309217, based on the data on this page

What is Orb1309217?

Orb1309217 is a chemical substance with the molecular formula C45H54N8O10 and a molar mass of 866.97 g/mol.

What is the molecular formula and weight of Orb1309217?

The molecular formula of Orb1309217 is C45H54N8O10 and its molar mass is 866.97 g/mol.

What is Orb1309217 used for?

Known uses and roles of Orb1309217 include building blocks in research and laboratory.

Is Orb1309217 hazardous?

No GHS hazard classification for Orb1309217 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 Orb1309217?

Orb1309217 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 Orb1309217?

CompoundList lists 1 supplier of Orb1309217 in Australia. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Orb1309217?

Suppliers quote Orb1309217 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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