0449-0002 Screening compound: 3a,5a-dihydroxy-7-({4-hydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehyde

0449-0002 Screening compound: 3a,5a-dihydroxy-7-({4-hydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehyde
0449-0002 Screening compound: 3a,5a-dihydroxy-7-({4-hydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehyde alternative view

Chemical Structure Depiction of ChemDiv screening compound 0449-0002
3a,5a-dihydroxy-7-({4-hydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehyde

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

0449-0002

Molecular Formula

C34H50O13 (C34 H50 O13)

Compound Name

3a,5a-dihydroxy-7-({4-hydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehyde

IUPAC name

(3bR9bS)-3a5a-dihydroxy-7-({4-hydroxy-6-methyl-5-[(345-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-11a-methyl-1-(5-oxo-25-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehyde

SMILES

CC(C(C(C1)O)OC(C(C2O)O)OCC2O)OC1OC(CCC1([C@@H](CCC2(C)C(CC3)C(CO4)=CC4=O)[C@@H](CC4)C23O)C=O)CC14O

InChI

InChI=1S/C34H50O13/c1-17-29(47-30-28(40)27(39)24(37)15-44-30)23(36)12-26(45-17)46-19-3-8-32(16-35)21-4-7-31(2)20(18-11-25(38)43-14-18)6-10-34(31,42)22(21)5-9-33(32,41)13-19/h11,16-17,19-24,26-30,36-37,39-42H,3-10,12-15H2,1-2H3/t17?,19?,20?,21-,22-,23?,24?,26?,27?,28?,29?,30?,31?,32?,33?,34?/m1/s1

InChI Key

GPMRZMZJGUPWPZ-OTNCQYPUSA-N

MDL Number (MFCD)

MFCD01533717

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

666.76

Hydrogen Bond Acceptors Count

15.00

Hydrogen Bond Donors Count

6.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

13

Partition Coefficient, logP

-0.994

Distribution Coefficient, logD

-0.994

Water Solubility, LogSw

-2.74

Polar Surface Area

160.070

Acid Dissociation Constant (pKa)

11.83

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

16.00

Percent sp3 carbon bonding

88.20

0449-0002 in Drug Discovery

Included in Screening Libraries

Regenerative Medicine Focused Library (23016 compounds)

Steroid-like Compounds (494 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 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
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 0449-0002 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0449-0002?
Check Price and Availability of 0449-0002, 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 0449-0002 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0449-0002
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0449-0002
  • 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 0449-0002 available by request