2189-0117 Screening compound: 9a,11a-dimethyl-1-(6-methylheptan-2-yl)-5-nitro-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl acetate

2189-0117 Screening compound: 9a,11a-dimethyl-1-(6-methylheptan-2-yl)-5-nitro-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl acetate
2189-0117 Screening compound: 9a,11a-dimethyl-1-(6-methylheptan-2-yl)-5-nitro-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2189-0117
9a,11a-dimethyl-1-(6-methylheptan-2-yl)-5-nitro-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl acetate

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

2189-0117

Molecular Formula

C29H47NO4 (C29 H47 NO4)

Compound Name

9a,11a-dimethyl-1-(6-methylheptan-2-yl)-5-nitro-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl acetate

IUPAC name

(9aR11aR)-9a11a-dimethyl-1-(6-methylheptan-2-yl)-5-nitro-1H2H3H3aH3bH4H6H7H8H9H9aH9bH10H11H11aH-cyclopenta[a]phenanthren-7-yl acetate

SMILES

CC(C)CCCC(C)C(CC1)[C@](C)(CC2)C1C(C1)C2[C@](C)(CCC(C2)OC(C)=O)C2=C1[N+]([O-])=O

InChI

InChI=1S/C29H47NO4/c1-18(2)8-7-9-19(3)23-10-11-24-22-17-27(30(32)33)26-16-21(34-20(4)31)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-19,21-25H,7-17H2,1-6H3/t19?,21?,22?,23?,24?,25?,28-,29-/m0/s1

InChI Key

HBNDZPJHNAAEAB-ASDLLAFLSA-N

MDL Number (MFCD)

MFCD03447014

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

473.7

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.875

Distribution Coefficient, logD

6.875

Water Solubility, LogSw

-5.77

Polar Surface Area

54.658

Acid Dissociation Constant (pKa)

24.56

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

8.00

Percent sp3 carbon bonding

89.70

2189-0117 in Drug Discovery

Included in Screening Libraries

Glucocorticoid receptors Library (4806 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Steroid-like Compounds (494 compounds)

Receptor-type Protein Tyrosine Phosphatases Library (3746 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 2189-0117 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2189-0117?
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What is the minimum amount of 2189-0117 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2189-0117
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2189-0117
  • 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 2189-0117 available by request