0449-0065 Screening compound: 9-(2-{[(8R,9S)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2,5-dihydro-3-furanyl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy}-2-oxoethyl)-7-[(3-hydroxy-2-phenylpropanoyl)oxy]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane

0449-0065 Screening compound: 9-(2-{[(8R,9S)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2,5-dihydro-3-furanyl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy}-2-oxoethyl)-7-[(3-hydroxy-2-phenylpropanoyl)oxy]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane
0449-0065 Screening compound: 9-(2-{[(8R,9S)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2,5-dihydro-3-furanyl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy}-2-oxoethyl)-7-[(3-hydroxy-2-phenylpropanoyl)oxy]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane alternative view

Chemical Structure Depiction of ChemDiv screening compound 0449-0065
9-(2-{[(8R,9S)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2,5-dihydro-3-furanyl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy}-2-oxoethyl)-7-[(3-hydroxy-2-phenylpropanoyl)oxy]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane

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

0449-0065

Molecular Formula

C42H54NO11 (C42 H54 NO11)

Compound Name

9-(2-{[(8R,9S)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2,5-dihydro-3-furanyl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy}-2-oxoethyl)-7-[(3-hydroxy-2-phenylpropanoyl)oxy]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane

IUPAC name

9-(2-{[(3bR9bS)-9a-formyl-3a5a-dihydroxy-11a-methyl-1-(5-oxo-25-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-2-oxoethyl)-7-[(3-hydroxy-2-phenylpropanoyl)oxy]-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{24}]nonan-9-ium

SMILES

CC(CC[C@@H]([C@H]1CCC2(CC(CC3)OC(C[N+]4(C)C(C5)C6OC6C4CC5OC(C(CO)c4ccccc4)=O)=O)O)C23C=O)(C(CC2)C(CO3)=CC3=O)C12O

InChI

InChI=1S/C42H54NO11/c1-39-12-9-30-31(42(39,50)15-11-29(39)25-16-34(46)51-22-25)10-14-41(49)19-26(8-13-40(30,41)23-45)52-35(47)20-43(2)32-17-27(18-33(43)37-36(32)54-37)53-38(48)28(21-44)24-6-4-3-5-7-24/h3-7,16,23,26-33,36-37,44,49-50H,8-15,17-22H2,1-2H3/q+1/t26?,27?,28?,29?,30-,31-,32?,33?,36?,37?,39?,40?,41?,42?,43?/m1/s1

InChI Key

DJYVEVBPIZVYGH-FOQHMIOASA-N

MDL Number (MFCD)

MFCD02656680

Chemical and Physical Properties

Saltdata

Br-

Molecular Weight

748.89

Hydrogen Bond Acceptors Count

15.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

0.827

Distribution Coefficient, logD

0.827

Water Solubility, LogSw

-2.86

Polar Surface Area

131.598

Acid Dissociation Constant (pKa)

15.18

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

13.00

Percent sp3 carbon bonding

71.40

0449-0065 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)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cardiovascular
  • Metabolic
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Structure:
  • Cyclic compounds
  • Cyclic compounds
  • 3D
  • Fragments
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 0449-0065 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0449-0065?
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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0449-0065
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0449-0065
  • 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 0449-0065 available by request