Daphmacrine

• CAS: 19775-48-5
• Catalog Number: ACM19775485
• Category: Other Products
• Molecular Weight: 511.7
• Molecular Formula: C₃₂H₄₉NO₄
• Synonyms: (1S,2S,5S,8R)-8-{2-[(1S,2R,3S,7R,10S,13S,14R)-14-Isopropyl-1-methyl-12-azapentacyclo[8.6.0.0sup2,13sup.0sup3,7sup.0sup7,12sup]hexadec-2-yl]ethyl}-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-ylacetate
• InChI: InChI=1S/C32H49NO4/c1-19(2)22-10-14-28(4)21-9-16-31-13-7-8-24(31)32(28,26(22)33(31)18-21)17-11-23-29(5)15-12-25(36-20(3)34)30(23,6)27(35)37-29/h19,21-26H,7-18H2,1-6H3/t21-,22-,23+,24-,25+,26+,28+,29+,30+,31-,32+/m1/s1
• InChI Key: HHUKBFWZEBQMEU-GDGAKTGTSA-N
• Density: 5mg 10mg 20 mg
• Complexity: 1030
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 11
• Exact Mass: 511.36615904
• Heavy Atom Count: 37
• Hydrogen Bond Acceptor Count: 5
• Hydrogen Bond Donor Count: 0
• Isomeric SMILES: CC(C)[C@H]1CC[C@]2([C@@H]3CC[C@]45CCC[C@H]4[C@]2([C@H]1N5C3)CC[C@H]6[C@@]7(CC[C@@H]([C@]6(C(=O)O7)C)OC(=O)C)C)C
• Monoisotopic Mass: 511.36615904
• Physical Description: Powder
• Physical State: Powder
• Rotatable Bond Count: 6
• Topological Polar Surface Area: 55.8 Ų

Custom Q&A

What is the chemical formula of Daphmacrine?

The chemical formula of Daphmacrine is C32H49NO4.

What is the molecular weight of Daphmacrine?

The molecular weight of Daphmacrine is 511.75.

What is the CAS number of Daphmacrine?

The CAS number of Daphmacrine is 19775-48-5.

What is the predicted boiling point of Daphmacrine?

The predicted boiling point of Daphmacrine is 588.8±25.0 °C.

In what solvents is Daphmacrine soluble?

Daphmacrine is soluble in Chloroform, Dichloromethane, Ethyl Acetate, DMSO, Acetone, etc.

What is the predicted density of Daphmacrine?

The predicted density of Daphmacrine is 1.16±0.1 g/cm3.

What is the predicted pka value of Daphmacrine?

The predicted pka value of Daphmacrine is 11.13±0.70.

What is the molecular structure of Daphmacrine?

The molecular structure of Daphmacrine is 6-Oxabicyclo[3.2.1]octan-7-one, 2-(acetyloxy)-1,5-dimethyl-8-[2-[(3aR,4S,4aS,5R,8S,8aR,8bS,10S)-octahydro-8-methyl-5-(1-methylethyl)-4,8,3a-[1,2,4]butanetriylcyclopent[b]indol-8a(4aH)-yl]ethyl]-, (1R,2R,5R,8S)-;(1S,2S,5S,8R)-8-{2-[(1S,2R,3S,7R,10S,13S,14R)-14-Isopropyl-1-methyl-12-azapentacyclo[8.6.0.0sup2,13sup.0sup3,7sup.0sup7,12sup]hexadec-2-yl]ethyl}-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-ylacetate.

What form does Daphmacrine occur in?

Daphmacrine occurs in the form of a powder.

In which organic compounds is Daphmacrine predicted to be soluble in?

Daphmacrine is predicted to be soluble in Chloroform, Dichloromethane, Ethyl Acetate, DMSO, and Acetone.