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

C28H27N3O6 — CID 171135306

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

(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[2-(2-methylbenzimidazol-1-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione (PubChem CID 171135306) has the molecular formula C28H27N3O6 and a molecular weight of 501.54 g/mol. Its IUPAC name is (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[2-(2-methylbenzimidazol-1-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione.

Molecular Properties

• Compound Name: (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[2-(2-methylbenzimidazol-1-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione
• PubChem CID: 171135306
• Molecular Formula: C28H27N3O6
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.19
• IUPAC Name: (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[2-(2-methylbenzimidazol-1-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione
• SMILES: CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCn3c(C)nc4ccccc43)C(=O)[C@@]12C
• InChI: InChI=1S/C28H27N3O6/c1-13-24(34)22(15(3)32)26-23(25(13)35)28(5)20(37-26)12-19(33)21(27(28)36)14(2)29-10-11-31-16(4)30-17-8-6-7-9-18(17)31/h6-9,12,29,34-35H,10-11H2,1-5H3/t28-/m0/s1
• InChIKey: CEZSLKWAEOQDGI-NDEPHWFRSA-N
• XLogP: 3.52
• TPSA: 130.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	3.52
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-(2-methylbenzimidazol-1-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione?

The IUPAC name of (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[2-(2-methylbenzimidazol-1-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione (CID 171135306) is (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[2-(2-methylbenzimidazol-1-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-(2-methylbenzimidazol-1-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione?

The canonical SMILES for (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[2-(2-methylbenzimidazol-1-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCn3c(C)nc4ccccc43)C(=O)[C@@]12C.

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

The InChIKey is CEZSLKWAEOQDGI-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H27N3O6/c1-13-24(34)22(15(3)32)26-23(25(13)35)28(5)20(37-26)12-19(33)21(27(28)36)14(2)29-10-11-31-16(4)30-17-8-6-7-9-18(17)31/h6-9,12,29,34-35H,10-11H2,1-5H3/t28-/m0/s1.

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

(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[2-(2-methylbenzimidazol-1-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione has a molecular weight of 501.54 g/mol, XLogP of 3.52, 5 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-(2-methylbenzimidazol-1-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione is sourced from PubChem (CID 171135306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).