0449-0120 Screening compound: 3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl 2-bromoacetate

0449-0120 Screening compound: 3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl 2-bromoacetate
0449-0120 Screening compound: 3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl 2-bromoacetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0449-0120
3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl 2-bromoacetate

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

0449-0120

Molecular Formula

C25H35BrO5 (C25 H35 BrO5)

Compound Name

3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl 2-bromoacetate

IUPAC name

(3bR9bS)-3a-hydroxy-9a11a-dimethyl-1-(5-oxo-25-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl 2-bromoacetate

SMILES

CC(CC[C@@H]([C@H]1CC2)C(C)(CC3)C2CC3OC(CBr)=O)(C(CC2)C(CO3)=CC3=O)C12O

InChI

InChI=1S/C25H35BrO5/c1-23-8-5-17(31-22(28)13-26)12-16(23)3-4-20-19(23)6-9-24(2)18(7-10-25(20,24)29)15-11-21(27)30-14-15/h11,16-20,29H,3-10,12-14H2,1-2H3/t16?,17?,18?,19-,20-,23?,24?,25?/m0/s1

InChI Key

NINRIIHMWQEVEA-NBLXHJKMSA-N

MDL Number (MFCD)

MFCD01533735

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

495.45

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.015

Distribution Coefficient, logD

3.015

Water Solubility, LogSw

-4.25

Polar Surface Area

57.096

Acid Dissociation Constant (pKa)

17.16

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

8.00

Percent sp3 carbon bonding

84.00

0449-0120 in Drug Discovery

Included in Screening Libraries

Autophagy-Targeted Library (4564 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Steroid-like Compounds (494 compounds)

Covalent Inhibitors Library (7986 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cardiovascular
  • Metabolic
  • Immune system
Structure:
  • Cyclic compounds
  • Cyclic compounds
  • 3D
  • Fragments
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 0449-0120 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0449-0120?
Check Price and Availability of 0449-0120, 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 0449-0120 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0449-0120
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0449-0120
  • 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 0449-0120 available by request