Agn-PC-0lor1M

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Basic information

CAS: 6075-70-3
Standard SMILES: COc1cc(C=CC2C3=CCC4C(=O)N(C(N)=O)C(=O)C4C3CC3C(=O)N(c4cc(-c5sc6ccc(Cl)cc6c5C)nn4C)C(=O)C23C)cc(OC)c1O
InChIKey: YPTQUGZGCBNJHV-UHFFFAOYSA-N
Molecular formula: C39H36ClN5O8S
Average molar mass: 770.2 g/mol
Monoisotopic mass: 769.197312

Names & identifiers

Preferred name: Agn-PC-0lor1M
IUPAC: 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide

Names & synonyms

6075-70-3AGN-PC-0LOR1MDTXSID104112698-[3-(5-Chloro-3-methyl-1-benzothiophen-2-yl)-1-methyl-1H-pyrazol-5-yl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethen-1-yl]-6a-methyl-1,3,7,9-tetraoxo-3,3a,4,6,6a,7,8,9,9a,10,10a,10b-dodecahydroisoindolo[5,6-e]isoindole-2(1H)-carboxamide

Database identifiers

CAS: 6075-70-3
PubChem CID: 5223883
DTXSID: DTXSID10411269

Properties

Computed structural properties

XLogP: 4.8
Topological polar surface area: 203 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 10
Rotatable bonds: 6
Heavy atoms: 54
Formal charge: 0
Complexity: 1,650

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Compound notes

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