C047-1101 Screening compound: 3,3,6,6-tetramethyl-9-(4-methylphenyl)-2,3,4,5,6,7,8,9-octahydro-1H-xanthene-1,8-dione

C047-1101 Screening compound: 3,3,6,6-tetramethyl-9-(4-methylphenyl)-2,3,4,5,6,7,8,9-octahydro-1H-xanthene-1,8-dione
C047-1101 Screening compound: 3,3,6,6-tetramethyl-9-(4-methylphenyl)-2,3,4,5,6,7,8,9-octahydro-1H-xanthene-1,8-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C047-1101
3,3,6,6-tetramethyl-9-(4-methylphenyl)-2,3,4,5,6,7,8,9-octahydro-1H-xanthene-1,8-dione

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

C047-1101

Molecular Formula

C24H28O3 (C24 H28 O3)

Compound Name

3,3,6,6-tetramethyl-9-(4-methylphenyl)-2,3,4,5,6,7,8,9-octahydro-1H-xanthene-1,8-dione

IUPAC name

3366-tetramethyl-9-(4-methylphenyl)-23456789-octahydro-1H-xanthene-18-dione

SMILES

CC(C)(C1)CC(OC(CC(C)(C)C2)=C(C3c4ccc(C)cc4)C2=O)=C3C1=O

InChI

InChI=1S/C24H28O3/c1-14-6-8-15(9-7-14)20-21-16(25)10-23(2,3)12-18(21)27-19-13-24(4,5)11-17(26)22(19)20/h6-9,20H,10-13H2,1-5H3

InChI Key

DEHFHAGSCBXSGY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01077348

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

364.48

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.507

Distribution Coefficient, logD

4.507

Water Solubility, LogSw

-4.55

Polar Surface Area

33.397

Acid Dissociation Constant (pKa)

25.12

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

C047-1101 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Dark Chemical Matter Library (18430 compounds)

Voltage-Gated Ion Channel-Targeted Library (4740 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Nervous system
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with C047-1101 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C047-1101?
Check Price and Availability of C047-1101, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C047-1101 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C047-1101
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C047-1101
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of C047-1101 available by request