0449-0136 Screening compound: 6-({6-[(6-{[3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2-methyloxan-3-yl}oxy)-2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl acetate

0449-0136 Screening compound: 6-({6-[(6-{[3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2-methyloxan-3-yl}oxy)-2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl acetate
0449-0136 Screening compound: 6-({6-[(6-{[3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2-methyloxan-3-yl}oxy)-2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0449-0136
6-({6-[(6-{[3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2-methyloxan-3-yl}oxy)-2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-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

0449-0136

Molecular Formula

C49H76O19 (C49 H76 O19)

Compound Name

6-({6-[(6-{[3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2-methyloxan-3-yl}oxy)-2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl acetate

IUPAC name

6-({6-[(6-{[(3bR9bS)-3a-hydroxy-9a11a-dimethyl-1-(5-oxo-25-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2-methyloxan-3-yl}oxy)-2-methyl-3-{[345-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl acetate

SMILES

CC(C(C(C1)O)OC(CC2O)OC(C)C2OC(CC2OC(C)=O)OC(C)C2OC(C(C2O)O)OC(CO)C2O)OC1OC(CC1)CC(CC2)C1(C)[C@@H](CCC1(C)C(CC3)C(CO4)=CC4=O)[C@@H]2C13O

InChI

InChI=1S/C49H76O19/c1-22-43(66-38-18-33(53)44(23(2)61-38)67-39-19-34(63-25(4)51)45(24(3)62-39)68-46-42(57)41(56)40(55)35(20-50)65-46)32(52)17-37(60-22)64-28-9-12-47(5)27(16-28)7-8-31-30(47)10-13-48(6)29(11-14-49(31,48)58)26-15-36(54)59-21-26/h15,22-24,27-35,37-46,50,52-53,55-58H,7-14,16-21H2,1-6H3/t22?,23?,24?,27?,28?,29?,30-,31-,32?,33?,34?,35?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?/m1/s1

InChI Key

YFGQJKBUXPKSAW-CBJSLWPLSA-N

MDL Number (MFCD)

MFCD01533739

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

969.13

Hydrogen Bond Acceptors Count

21.00

Hydrogen Bond Donors Count

7.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

19

Partition Coefficient, logP

1.471

Distribution Coefficient, logD

1.471

Water Solubility, LogSw

-3.38

Polar Surface Area

212.924

Acid Dissociation Constant (pKa)

11.83

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

25.00

Percent sp3 carbon bonding

91.80

0449-0136 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 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:
  • 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 0449-0136 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0449-0136?
Check Price and Availability of 0449-0136, 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.
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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0449-0136
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0449-0136
  • 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 0449-0136 available by request