N050-0017 Screening compound: 1-hydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione

N050-0017 Screening compound: 1-hydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione
N050-0017 Screening compound: 1-hydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound N050-0017
1-hydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-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

N050-0017

Molecular Formula

C21H28O5 (C21 H28 O5)

Compound Name

1-hydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione

IUPAC name

(1R)-1-hydroxy-1-(2-hydroxyacetyl)-9a11a-dimethyl-1H2H3H3aH3bH4H5H7H8H9H9aH9bH10H11H11aH-cyclopenta[a]phenanthrene-710-dione

SMILES

CC(C1)(C(CC2)C(CCC(C3(C)CC4)=CC4=O)C3C1=O)C2(C(CO)=O)O

InChI

InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14?,15?,18?,19?,20?,21-/m1/s1

InChI Key

MFYSYFVPBJMHGN-NUBBXXJJSA-N

MDL Number (MFCD)

MFCD02657244

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

360.45

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.525

Distribution Coefficient, logD

1.525

Water Solubility, LogSw

-3.06

Polar Surface Area

72.517

Acid Dissociation Constant (pKa)

15.44

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

6.00

Percent sp3 carbon bonding

76.20

N050-0017 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Dark Chemical Matter Library (18430 compounds)

Glucocorticoid receptors Library (4806 compounds)

Human GPCR Annotated Library (5539 compounds)

Human Receptors Annotated Library (5376 compounds)

Launched & Clinically Evaluated Drugs Library (185 compounds)

Steroid-like Compounds (494 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
  • Endocrine
  • Cardiovascular
  • Metabolic
  • Immune system
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with N050-0017 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N050-0017?
Check Price and Availability of N050-0017, 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 N050-0017 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N050-0017
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N050-0017
  • 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 N050-0017 available by request