0449-0078 Screening compound: 6-{[9a-cyano-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4-methoxy-2-methyloxan-3-yl acetate

0449-0078 Screening compound: 6-{[9a-cyano-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4-methoxy-2-methyloxan-3-yl acetate
0449-0078 Screening compound: 6-{[9a-cyano-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4-methoxy-2-methyloxan-3-yl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0449-0078
6-{[9a-cyano-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4-methoxy-2-methyloxan-3-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

0449-0078

Molecular Formula

C32H45NO9 (C32 H45 NO9)

Compound Name

6-{[9a-cyano-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4-methoxy-2-methyloxan-3-yl acetate

IUPAC name

6-{[(3bR9bS)-9a-cyano-3a5a-dihydroxy-11a-methyl-1-(5-oxo-25-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4-methoxy-2-methyloxan-3-yl acetate

SMILES

CC(C(C(C1)OC)OC(C)=O)OC1OC(CCC1([C@@H](CCC2(C)C(CC3)C(CO4)=CC4=O)[C@@H](CC4)C23O)C#N)CC14O

InChI

InChI=1S/C32H45NO9/c1-18-28(41-19(2)34)25(38-4)14-27(40-18)42-21-5-10-30(17-33)23-6-9-29(3)22(20-13-26(35)39-16-20)8-12-32(29,37)24(23)7-11-31(30,36)15-21/h13,18,21-25,27-28,36-37H,5-12,14-16H2,1-4H3/t18?,21?,22?,23-,24-,25?,27?,28?,29?,30?,31?,32?/m1/s1

InChI Key

OQFQIRJFROWFPR-AIHMSSJJSA-N

MDL Number (MFCD)

MFCD01533728

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

587.71

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.731

Distribution Coefficient, logD

1.731

Water Solubility, LogSw

-3.48

Polar Surface Area

111.729

Acid Dissociation Constant (pKa)

15.38

Base Dissociation Constant (pKb)

-4.35

Number of Chiral Centers

12.00

Percent sp3 carbon bonding

84.40

0449-0078 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Steroid-like Compounds (494 compounds)

Natural Compounds Library (353 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cardiovascular
  • Metabolic
  • Immune system
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 0449-0078 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0449-0078?
Check Price and Availability of 0449-0078, 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 0449-0078 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0449-0078
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0449-0078
  • 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 0449-0078 available by request