0449-0101 Screening compound: 3a,5a,7-trihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carboxylic acid

0449-0101 Screening compound: 3a,5a,7-trihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carboxylic acid
0449-0101 Screening compound: 3a,5a,7-trihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 0449-0101
3a,5a,7-trihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-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

0449-0101

Molecular Formula

C23H32O7 (C23 H32 O7)

Compound Name

3a,5a,7-trihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carboxylic acid

IUPAC name

(3bR9bS)-3a5a7-trihydroxy-11a-methyl-1-(5-oxo-25-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carboxylic acid

SMILES

CC(CC[C@@H]([C@H]1CCC2(CC(CC3)O)O)C23C(O)=O)(C(CC2)C(CO3)=CC3=O)C12O

InChI

InChI=1S/C23H32O7/c1-20-6-3-16-17(23(20,29)9-5-15(20)13-10-18(25)30-12-13)4-7-21(28)11-14(24)2-8-22(16,21)19(26)27/h10,14-17,24,28-29H,2-9,11-12H2,1H3,(H,26,27)/t14?,15?,16-,17-,20?,21?,22?,23?/m1/s1

InChI Key

XJIILRFVONGQOG-FIDJIQDSSA-N

MDL Number (MFCD)

MFCD00808420

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.5

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.636

Distribution Coefficient, logD

-1.634

Water Solubility, LogSw

-2.74

Polar Surface Area

96.676

Acid Dissociation Constant (pKa)

5.13

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

8.00

Percent sp3 carbon bonding

82.60

0449-0101 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 0449-0101 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0449-0101?
Check Price and Availability of 0449-0101, 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 0449-0101 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0449-0101
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0449-0101
  • 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 0449-0101 available by request