Schizanthine E

Catalog Number	ACM109031041
CAS Number	109031-04-1
Structure
Synonyms	2-Methylenebutanedioic acid 1-[(1R,3R,5S,6R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl]4-[(1R,3R,5S,6R)-8-methyl-6-[[(Z)-2-methyl-1-oxo-2-butenyl]oxy]-8-azabicyclo[3.2.1]octan-3-yl] ester
Molecular Weight	490.6
InChI	InChI=1S/C26H38N2O7/c1-6-14(2)25(31)34-23-11-17-9-19(13-21(23)28(17)5)33-24(30)7-15(3)26(32)35-22-10-16-8-18(29)12-20(22)27(16)4/h6,16-23,29H,3,7-13H2,1-2,4-5H3/b14-6+/t16,17,18-,19-,20,21,22-,23-/m1/s1
InChI Key	KOHKWULQOJFCAA-XWKQAIQLSA-N
Purity	95%+
Complexity	902
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	4
Exact Mass	490.26790156
Heavy Atom Count	35
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	1
Isomeric SMILES	C/C=C(\C)/C(=O)O[C@@H]1CC2C[C@H](CC1N2C)OC(=O)CC(=C)C(=O)O[C@@H]3CC4C[C@H](CC3N4C)O
Monoisotopic Mass	490.26790156
PhysicalState	Powder
Rotatable Bond Count	10
Topological Polar Surface Area	106 Ų

Custom Q&A

What is the chemical formula of 2-Methylenebutanedioic acid 1-[(1R,3R,5S,6R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl]4-[(1R,3R,5S,6R)-8-methyl-6-[[(Z)-2-methyl-1-oxo-2-butenyl]oxy]-8-azabicyclo[3.2.1]octan-3-yl] ester?

The chemical formula is C26H38N2O7.

What is the molecular weight of Schizanthine E?

The molecular weight is 490.59.

What is the boiling point of Schizanthine E?

The boiling point is predicted to be 590.7±50.0 °C.

What is the density of Schizanthine E?

The density is predicted to be 1.25±0.1 g/cm3.

What is the pka value of Schizanthine E?

The pka value is predicted to be 14.39±0.40.

What are some synonyms for 2-Methylenebutanedioic acid 1-[(1R,3R,5S,6R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl]4-[(1R,3R,5S,6R)-8-methyl-6-[[(Z)-2-methyl-1-oxo-2-butenyl]oxy]-8-azabicyclo[3.2.1]octan-3-yl] ester?

Some synonyms include Schizanthine E and Butanedioic acid, methylene-, 1-[(1S,3R,5R,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-6-yl] 4-[(1R,3R,5S,6R)-8-methyl-6-[[(2Z)-2-methyl-1-oxo-2-butenyl]oxy]-8-azabicyclo[3.2.1]oct-3-yl] ester.

What is the CAS number of 2-Methylenebutanedioic acid 1-[(1R,3R,5S,6R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl]4-[(1R,3R,5S,6R)-8-methyl-6-[[(Z)-2-methyl-1-oxo-2-butenyl]oxy]-8-azabicyclo[3.2.1]octan-3-yl] ester?

The CAS number is 109031-04-1.

What is the predicted boiling point of Schizanthine E?

The predicted boiling point is 590.7±50.0 °C.

What is the predicted pka value of Schizanthine E?

The predicted pka value is 14.39±0.40.

What is the predicted density of Schizanthine E?

The predicted density is 1.25±0.1 g/cm3.

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