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Screening compounds

Orb1694841

Formula C31H43NO4Molar mass 493.69 g/mol
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Orb1694841 chemical structure, C31H43NO4
2D chemical structure

Key facts

What buyers check first

All properties
Formula
C31H43NO4
Molar mass
493.69 g/mol
HS code
293499
Category
Screening compounds

What is Orb1694841?

Plain description, key identifiers and synonyms

Orb1694841 is a chemical substance with the molecular formula C31H43NO4 and a molar mass of 493.69 g/mol. The IUPAC name is (2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(1S,3aR,4S,5R,7aS)-1-ethyl-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(1S,3aR,4S,5R,7aS)-1-ethyl-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoic acid
Molecular formula
C31H43NO4
InChIKey
BAIPOTOKPGDCHA-IKJMDKCVSA-N
InChI
InChI=1S/C31H43NO4/c1-5-21-13-16-25-24(21)15-14-23(28(25)29(33)26-11-8-18-32-26)10-7-9-22(6-2)30-19(3)12-17-27(36-30)20(4)31(34)35/h7-11,14-15,18-21,23-25,27-28,30,32H,5-6,12-13,16-17H2,1-4H3,(H,34,35)/b10-7+,22-9+/t19-,20+,21-,23-,24+,25+,27+,28+,30+/m0/s1
Canonical SMILES
CCC(=CC=CC1C=CC2C(CC)CCC2C1C(=O)c1ccc[nH]1)C1OC(C(C)C(=O)O)CCC1C
Isomeric SMILES
CC[C@H]1CC[C@@H]2[C@@H]1C=C[C@@H]([C@H]2C(=O)C3=CC=CN3)/C=C/C=C(\CC)/[C@H]4[C@H](CC[C@@H](O4)[C@@H](C)C(=O)O)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
493.69 g/molcalc.
Exact mass
493.3192 Dacalc.
LogP (octanol/water)
6.85calc.
Topological polar surface area
79.39 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
3calc.
Rotatable bonds
9calc.
Heavy atoms
36calc.
Rings
4calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.61calc.
Formal charge
0calc.
Stereocentres
9calc.
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(c1ccc[nH]1)C1C(C=CC=CC2CCCCO2)C=CC2CCCC21

O=C(c1ccc[nH]1)C1C(C=CC=CC2CCCCO2)C=CC2CCCC21

4 rings, 26 atoms.

9 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.

Orb1694841 suppliers

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Where suppliers are based

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Orb1694841 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 Orb1694841 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 Orb1694841 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb1694841, based on the data on this page

What is Orb1694841?

Orb1694841 is a chemical substance with the molecular formula C31H43NO4 and a molar mass of 493.69 g/mol. The IUPAC name is (2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(1S,3aR,4S,5R,7aS)-1-ethyl-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoic acid.

What is the molecular formula and weight of Orb1694841?

The molecular formula of Orb1694841 is C31H43NO4 and its molar mass is 493.69 g/mol.

What is Orb1694841 used for?

Known uses and roles of Orb1694841 include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Orb1694841 hazardous?

No GHS hazard classification for Orb1694841 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 Orb1694841?

Orb1694841 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 Orb1694841?

CompoundList lists 1 supplier of Orb1694841 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 Orb1694841?

Suppliers quote Orb1694841 on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

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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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