0820-0694 Screening compound: 1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid

0820-0694 Screening compound: 1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid
0820-0694 Screening compound: 1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 0820-0694
1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid

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

0820-0694

Molecular Formula

C20H28O2 (C20 H28 O2)

Compound Name

1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid

IUPAC name

14a-dimethyl-7-(propan-2-yl)-12344a91010a-octahydrophenanthrene-1-carboxylic acid

SMILES

CC(C)c1cc(CCC2C3(C)CCCC2(C)C(O)=O)c3cc1

InChI

InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)

InChI Key

NFWKVWVWBFBAOV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00045343

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

300.44

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

4.992

Distribution Coefficient, logD

2.970

Water Solubility, LogSw

-4.53

Polar Surface Area

28.488

Acid Dissociation Constant (pKa)

5.38

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

65.00

0820-0694 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral Annotated Library (21441 compounds)

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 0820-0694 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0820-0694?
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What is the minimum amount of 0820-0694 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0820-0694
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0820-0694
  • 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 0820-0694 available by request