11,12-De(methylenedioxy)danuphylline

Catalog Number	ACM888482175
CAS Number	888482-17-5
Synonyms	(4aR,6aS,11bR,11cS)-1-Formyl-1,3,4,5,6,11c-hexahydro-13-oxo-4a,11b-propano-2H-pyrido[3,2-c]carbazole-6a,7-dicarboxylic acid dimethyl ester
IUPAC Name	dimethyl (1R,9S,12R,17S)-16-formyl-19-oxo-8,16-diazapentacyclo[10.5.3.01,9.02,7.012,17]icosa-2,4,6-triene-8,9-dicarboxylate
Molecular Weight	426.46
Molecular Formula	C23H26N2O6
Canonical SMILES	COC(=O)[C@]12CC[C@@]34CCCN([C@@H]3[C@@]1(CC(=O)C4)C5=CC=CC=C5N2C(=O)OC)C=O
InChI	InChI=1S/C23H26N2O6/c1-30-19(28)23-10-9-21-8-5-11-24(14-26)18(21)22(23,13-15(27)12-21)16-6-3-4-7-17(16)25(23)20(29)31-2/h3-4,6-7,14,18H,5,8-13H2,1-2H3/t18-,21+,22+,23+/m0/s1
InChI Key	OMANQXKGUWJXTD-JBJBFBLISA-N
Purity	98%
Appearance	Solid
Complexity	831
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	4
Exact Mass	426.17908655
Heavy Atom Count	31
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	0
Isomeric SMILES	COC(=O)[C@]12CC[C@@]34CCCN([C@@H]3[C@@]1(CC(=O)C4)C5=CC=CC=C5N2C(=O)OC)C=O
Monoisotopic Mass	426.17908655
PhysicalState	Solid
Rotatable Bond Count	3
Topological Polar Surface Area	93.2 Ų

Custom Q&A

What is the product name of the compound?

The product name is 11,12-De(methylenedioxy)danuphylline.

What are some synonyms for 11,12-De(methylenedioxy)danuphylline?

Some synonyms include 12-De(methylenedioxy)danuphylline and (4aR,6aS,11bR,11cS)-1-Formyl-1,3,4,5,6,11c-hexahydro-13-oxo-4a,11b-propano-2H-pyrido[3,2-c]carbazole-6a,7-dicarboxylic acid dimethyl ester.

What is the CAS number of 11,12-De(methylenedioxy)danuphylline?

The CAS number is 888482-17-5.

What is the molecular formula of 11,12-De(methylenedioxy)danuphylline?

The molecular formula is C23H26N2O6.

What is the molecular weight of 11,12-De(methylenedioxy)danuphylline?

The molecular weight is 426.46.

What is the boiling point of 11,12-De(methylenedioxy)danuphylline predicted to be?

The boiling point is predicted to be 615.3±55.0 °C.

What is the predicted density of 11,12-De(methylenedioxy)danuphylline?

The predicted density is 1.39±0.1 g/cm3.

What is the predicted pKa of 11,12-De(methylenedioxy)danuphylline?

The predicted pKa is -0.78±0.40.

What is the full chemical name of 11,12-De(methylenedioxy)danuphylline?

The full chemical name is (4aR,6aS,11bR,11cS)-1-Formyl-1,3,4,5,6,11c-hexahydro-13-oxo-4a,11b-propano-2H-pyrido[3,2-c]carbazole-6a,7-dicarboxylic acid dimethyl ester.

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