(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[2-[1-(2-methylpropyl)benzimidazol-2-yl]ethylamino]ethylidene]dibenzofuran-1,3-dione

C31H33N3O6 — CID 171135467

About (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[2-[1-(2-methylpropyl)benzimidazol-2-yl]ethylamino]ethylidene]dibenzofuran-1,3-dione

(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[2-[1-(2-methylpropyl)benzimidazol-2-yl]ethylamino]ethylidene]dibenzofuran-1,3-dione (PubChem CID 171135467) has the molecular formula C31H33N3O6 and a molecular weight of 543.62 g/mol. Its IUPAC name is (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[2-[1-(2-methylpropyl)benzimidazol-2-yl]ethylamino]ethylidene]dibenzofuran-1,3-dione.

Molecular Properties

• Compound Name: (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[2-[1-(2-methylpropyl)benzimidazol-2-yl]ethylamino]ethylidene]dibenzofuran-1,3-dione
• PubChem CID: 171135467
• Molecular Formula: C31H33N3O6
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.24
• IUPAC Name: (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[2-[1-(2-methylpropyl)benzimidazol-2-yl]ethylamino]ethylidene]dibenzofuran-1,3-dione
• SMILES: CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCc3nc4ccccc4n3CC(C)C)C(=O)[C@@]12C
• InChI: InChI=1S/C31H33N3O6/c1-15(2)14-34-20-10-8-7-9-19(20)33-23(34)11-12-32-17(4)24-21(36)13-22-31(6,30(24)39)26-28(38)16(3)27(37)25(18(5)35)29(26)40-22/h7-10,13,15,32,37-38H,11-12,14H2,1-6H3/t31-/m0/s1
• InChIKey: FOCNBRRICFLGRE-HKBQPEDESA-N
• XLogP: 4.41
• TPSA: 130.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[2-[1-(2-methylpropyl)benzimidazol-2-yl]ethylamino]ethylidene]dibenzofuran-1,3-dione?

The IUPAC name of (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[2-[1-(2-methylpropyl)benzimidazol-2-yl]ethylamino]ethylidene]dibenzofuran-1,3-dione (CID 171135467) is (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[2-[1-(2-methylpropyl)benzimidazol-2-yl]ethylamino]ethylidene]dibenzofuran-1,3-dione.

What is the SMILES notation for (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[2-[1-(2-methylpropyl)benzimidazol-2-yl]ethylamino]ethylidene]dibenzofuran-1,3-dione?

The canonical SMILES for (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[2-[1-(2-methylpropyl)benzimidazol-2-yl]ethylamino]ethylidene]dibenzofuran-1,3-dione is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCc3nc4ccccc4n3CC(C)C)C(=O)[C@@]12C.

What is the InChIKey of (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[2-[1-(2-methylpropyl)benzimidazol-2-yl]ethylamino]ethylidene]dibenzofuran-1,3-dione?

The InChIKey is FOCNBRRICFLGRE-HKBQPEDESA-N. The full InChI is InChI=1S/C31H33N3O6/c1-15(2)14-34-20-10-8-7-9-19(20)33-23(34)11-12-32-17(4)24-21(36)13-22-31(6,30(24)39)26-28(38)16(3)27(37)25(18(5)35)29(26)40-22/h7-10,13,15,32,37-38H,11-12,14H2,1-6H3/t31-/m0/s1.

What are the key properties of (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[2-[1-(2-methylpropyl)benzimidazol-2-yl]ethylamino]ethylidene]dibenzofuran-1,3-dione?

(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[2-[1-(2-methylpropyl)benzimidazol-2-yl]ethylamino]ethylidene]dibenzofuran-1,3-dione has a molecular weight of 543.62 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[2-[1-(2-methylpropyl)benzimidazol-2-yl]ethylamino]ethylidene]dibenzofuran-1,3-dione is sourced from PubChem (CID 171135467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).