0449-0119 Screening compound: 4-[(9a-{[(3-carboxypropanoyl)oxy]methyl}-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl)oxy]-4-oxobutanoic acid

0449-0119 Screening compound: 4-[(9a-{[(3-carboxypropanoyl)oxy]methyl}-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl)oxy]-4-oxobutanoic acid
0449-0119 Screening compound: 4-[(9a-{[(3-carboxypropanoyl)oxy]methyl}-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl)oxy]-4-oxobutanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 0449-0119
4-[(9a-{[(3-carboxypropanoyl)oxy]methyl}-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl)oxy]-4-oxobutanoic 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

0449-0119

Molecular Formula

C31H42O12 (C31 H42 O12)

Compound Name

4-[(9a-{[(3-carboxypropanoyl)oxy]methyl}-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl)oxy]-4-oxobutanoic acid

IUPAC name

4-{[(3bR9bS)-9a-{[(3-carboxypropanoyl)oxy]methyl}-3a5a-dihydroxy-11a-methyl-1-(5-oxo-25-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4-oxobutanoic acid

SMILES

CC(CC[C@@H]([C@H]1CC2)C(COC(CCC(O)=O)=O)(CCC(C3)OC(CCC(O)=O)=O)C23O)(C(CC2)C(CO3)=CC3=O)C12O

InChI

InChI=1S/C31H42O12/c1-28-10-7-21-22(31(28,40)13-9-20(28)18-14-27(38)41-16-18)8-12-30(39)15-19(43-26(37)5-3-24(34)35)6-11-29(21,30)17-42-25(36)4-2-23(32)33/h14,19-22,39-40H,2-13,15-17H2,1H3,(H,32,33)(H,34,35)/t19?,20?,21-,22-,28?,29?,30?,31?/m1/s1

InChI Key

PORLQGCIBQPFNX-VSIBLNRXSA-N

MDL Number (MFCD)

MFCD01533734

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

606.67

Hydrogen Bond Acceptors Count

17.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

0.351

Distribution Coefficient, logD

-2.919

Water Solubility, LogSw

-2.71

Polar Surface Area

149.416

Acid Dissociation Constant (pKa)

4.13

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

8.00

Percent sp3 carbon bonding

77.40

0449-0119 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Steroid-like Compounds (494 compounds)

Natural Compounds Library (353 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 0449-0119 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0449-0119?
Check Price and Availability of 0449-0119, 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 0449-0119 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0449-0119
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0449-0119
  • 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 0449-0119 available by request