0354-0014 Screening compound: 9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl heptadecyl carbonate

0354-0014 Screening compound: 9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl heptadecyl carbonate
0354-0014 Screening compound: 9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl heptadecyl carbonate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0354-0014
9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl heptadecyl carbonate

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

0354-0014

Molecular Formula

C45H80O3 (C45 H80 O3)

Compound Name

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

IUPAC name

9a11a-dimethyl-1-(6-methylheptan-2-yl)-1H2H3H3aH3bH4H6H7H8H9H9aH9bH10H11H11aH-cyclopenta[a]phenanthren-7-yl heptadecyl carbonate

SMILES

CCCCCCCCCCCCCCCCCOC(OC1CC2=CCC(C(CC3)C(C)(CC4)C3C(C)CCCC(C)C)C4C2(C)CC1)=O

InChI

InChI=1S/C45H80O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33-47-43(46)48-38-29-31-44(5)37(34-38)25-26-39-41-28-27-40(36(4)24-22-23-35(2)3)45(41,6)32-30-42(39)44/h25,35-36,38-42H,7-24,26-34H2,1-6H3

InChI Key

NVHYPNJVLYIRPS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00304462

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

669.13

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

24.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

15.113

Distribution Coefficient, logD

15.113

Water Solubility, LogSw

-5.92

Polar Surface Area

29.132

Acid Dissociation Constant (pKa)

25.44

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

8.00

Percent sp3 carbon bonding

93.30

0354-0014 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

CORONAVIRUS Library (20774 compounds)

Glucocorticoid receptors Library (4806 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Steroid-like Compounds (494 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 0354-0014 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0354-0014?
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What is the minimum amount of 0354-0014 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0354-0014
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0354-0014
  • 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 0354-0014 available by request