0449-0087 Screening compound: 3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-7-({2,2,4-trimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-6-yl}oxy)-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehyde

0449-0087 Screening compound: 3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-7-({2,2,4-trimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-6-yl}oxy)-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehyde
0449-0087 Screening compound: 3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-7-({2,2,4-trimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-6-yl}oxy)-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehyde alternative view

Chemical Structure Depiction of ChemDiv screening compound 0449-0087
3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-7-({2,2,4-trimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-6-yl}oxy)-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

0449-0087

Molecular Formula

C32H46O9 (C32 H46 O9)

Compound Name

3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-7-({2,2,4-trimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-6-yl}oxy)-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehyde

IUPAC name

(3bR9bS)-3a5a-dihydroxy-11a-methyl-1-(5-oxo-25-dihydrofuran-3-yl)-7-({224-trimethyl-hexahydro-[13]dioxolo[45-c]pyran-6-yl}oxy)-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehyde

SMILES

C[C@@H]([C@@H]1OC(C)(C)O[C@@H]1C1)O[C@@H]1OC(CCC1([C@H](CCC2(C)C(CC3)C(CO4)=CC4=O)[C@H](CC4)C23O)C=O)CC14O

InChI

InChI=1S/C32H46O9/c1-18-27-24(40-28(2,3)41-27)14-26(38-18)39-20-5-10-30(17-33)22-6-9-29(4)21(19-13-25(34)37-16-19)8-12-32(29,36)23(22)7-11-31(30,35)15-20/h13,17-18,20-24,26-27,35-36H,5-12,14-16H2,1-4H3/t18-,20?,21?,22-,23-,24-,26+,27+,29?,30?,31?,32?/m0/s1

InChI Key

FDZGGUZEWBKPAY-QCDRAPJQSA-N

MDL Number (MFCD)

MFCD02656684

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

574.71

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.208

Distribution Coefficient, logD

2.208

Water Solubility, LogSw

-3.63

Polar Surface Area

96.810

Acid Dissociation Constant (pKa)

15.38

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

12.00

Percent sp3 carbon bonding

87.50

0449-0087 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Human GPCR Annotated Library (5539 compounds)

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 0449-0087 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0449-0087?
Check Price and Availability of 0449-0087, 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 0449-0087 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0449-0087
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0449-0087
  • 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 0449-0087 available by request