Agn-PC-0loe4W

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Basic information

CAS: 6069-08-5
Standard SMILES: COc1cc(O)ccc1C1C2=CCC3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C3C2CC2C(=O)N(Nc3ccc(C)cc3)C(=O)C21c1ccccc1
InChIKey: BGAAEPGXDSNUHP-UHFFFAOYSA-N
Molecular formula: C40H34N4O8
Average molar mass: 698.7 g/mol
Monoisotopic mass: 698.23766406

Names & identifiers

Preferred name: Agn-PC-0loe4W
IUPAC: 6-(4-hydroxy-2-methoxyphenyl)-8-(4-methylanilino)-2-(3-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

Names & synonyms

6069-08-5AGN-PC-0LOE4WDTXSID304096486-(4-Hydroxy-2-methoxyphenyl)-8-(4-methylanilino)-2-(3-nitrophenyl)-6a-phenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9(2H,8H)-tetrone

Database identifiers

CAS: 6069-08-5
PubChem CID: 5202969
DTXSID: DTXSID30409648

Properties

Computed structural properties

XLogP: 5.3
Topological polar surface area: 162 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 9
Rotatable bonds: 6
Heavy atoms: 52
Formal charge: 0
Complexity: 1,480

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Compound notes

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