3529-0042 Screening compound: 7,9b-dihydroxy-11a-methyl-1-oxo-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-10-yl acetate

3529-0042 Screening compound: 7,9b-dihydroxy-11a-methyl-1-oxo-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-10-yl acetate
3529-0042 Screening compound: 7,9b-dihydroxy-11a-methyl-1-oxo-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-10-yl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3529-0042
7,9b-dihydroxy-11a-methyl-1-oxo-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-10-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

3529-0042

Molecular Formula

C20H24O5 (C20 H24 O5)

Compound Name

7,9b-dihydroxy-11a-methyl-1-oxo-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-10-yl acetate

IUPAC name

79b-dihydroxy-11a-methyl-1-oxo-1H2H3H3aH3bH4H5H9bH10H11H11aH-cyclopenta[a]phenanthren-10-yl acetate

SMILES

CC(CC1OC(C)=O)(C(CC2)C(CCc3c4ccc(O)c3)C14O)C2=O

InChI

InChI=1S/C20H24O5/c1-11(21)25-18-10-19(2)15(7-8-17(19)23)16-5-3-12-9-13(22)4-6-14(12)20(16,18)24/h4,6,9,15-16,18,22,24H,3,5,7-8,10H2,1-2H3

InChI Key

ZICCHKPCKNVBPQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03447140

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

344.41

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.977

Distribution Coefficient, logD

1.976

Water Solubility, LogSw

-3.49

Polar Surface Area

66.244

Acid Dissociation Constant (pKa)

10.64

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

5.00

Percent sp3 carbon bonding

60.00

3529-0042 in Drug Discovery

Included in Screening Libraries

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

Steroid-like Compounds (494 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Metabolic
  • Immune system
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 3529-0042 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3529-0042?
Check Price and Availability of 3529-0042, 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 3529-0042 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3529-0042
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3529-0042
  • 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 3529-0042 available by request