Tetraphylline Pseudoindoxyle

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Basic information

CAS: 92471-49-3
Standard SMILES: COC(=O)C1=COC(C)C2CN3CCC4(Nc5cc(OC)ccc5C4=O)C3CC12
InChIKey: XBQWJIHJQVIDFT-UHFFFAOYSA-N
Molecular formula: C22H26N2O5
Average molar mass: 398.5 g/mol
Monoisotopic mass: 398.18417193

Names & identifiers

Preferred name: Tetraphylline Pseudoindoxyle
IUPAC: methyl 6'-methoxy-1-methyl-3'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,2'-1H-indole]-4-carboxylate

Names & synonyms

92471-49-3Tetraphylline PseudoindoxyleTetraphylline pseudoindoxylTetraphylline pseudoindoxyl aDTXSID30919156XBQWJIHJQVIDFT-UHFFFAOYSA-N3-Isoreserpiline pseudoindoxyl, 10-demethoxy-, (2beta,20beta)-Methyl 6-methoxy-1'-methyl-3-oxo-1,3,5',5'a,7',8',10',10'a-octahydro-1'H,4'aH-spiro[indole-2,6'-pyrano[3,4-f]indolizine]-4'-carboxylateSpiro(2H-indole-2,6'(4'aH)-(1H)pyrano(3,4-f)indolizine)-4'-carboxylic acid, 1,3,5',5'a,7',8',10',10'a-octahydro-6-methoxy-1'-methyl-3-oxo-, methyl ester, (1'S,4'aS,5'aS,6'S,10'aR)-

Database identifiers

CAS: 92471-49-3
PubChem CID: 185183
DTXSID: DTXSID30919156

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 77.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 3
Heavy atoms: 29
Formal charge: 0
Complexity: 739

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