Daphmacrine

Catalog Number	ACM19775485
CAS Number	19775-48-5
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
Molecular Weight	511.7
Molecular Formula	C32H49NO4
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
Purity	95%+
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
PhysicalState	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.

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