N029-0001 Screening compound: 3a,7,8-trihydroxy-9a,11a-dimethyl-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-5-one

N029-0001 Screening compound: 3a,7,8-trihydroxy-9a,11a-dimethyl-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-5-one
N029-0001 Screening compound: 3a,7,8-trihydroxy-9a,11a-dimethyl-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound N029-0001
3a,7,8-trihydroxy-9a,11a-dimethyl-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-5-one

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

N029-0001

Molecular Formula

C27H44O7 (C27 H44 O7)

Compound Name

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

IUPAC name

(3aS)-3a78-trihydroxy-9a11a-dimethyl-1-[(3R)-236-trihydroxy-6-methylheptan-2-yl]-1H2H3H3aH5H5aH6H7H8H9H9aH9bH10H11H11aH-cyclopenta[a]phenanthren-5-one

SMILES

CC(C)(CC[C@H]([C@@](C)(C(CC1)C(C)(CCC(C(C)(CC2O)C3CC2O)C2=CC3=O)[C@]12O)O)O)O

InChI

InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15?,17?,19?,20?,21?,22-,24?,25?,26-,27-/m1/s1

InChI Key

NKDFYOWSKOHCCO-MFLPRDGHSA-N

MDL Number (MFCD)

MFCD01533812

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

480.64

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

6.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.700

Distribution Coefficient, logD

0.700

Water Solubility, LogSw

-1.53

Polar Surface Area

107.683

Acid Dissociation Constant (pKa)

13.81

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

10.00

Percent sp3 carbon bonding

88.90

N029-0001 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

Glucocorticoid receptors Library (4806 compounds)

Launched & Clinically Evaluated Drugs Library (185 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Steroid-like Compounds (494 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Natural Compounds Library (353 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with N029-0001 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N029-0001?
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What is the minimum amount of N029-0001 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N029-0001
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N029-0001
  • 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 N029-0001 available by request