(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-(1-propan-2-ylbenzimidazol-2-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione

C33H37N3O6 — CID 171135311

About (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-(1-propan-2-ylbenzimidazol-2-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione

(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-(1-propan-2-ylbenzimidazol-2-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione (PubChem CID 171135311) has the molecular formula C33H37N3O6 and a molecular weight of 571.67 g/mol. Its IUPAC name is (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-(1-propan-2-ylbenzimidazol-2-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione.

Molecular Properties

• Compound Name: (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-(1-propan-2-ylbenzimidazol-2-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione
• PubChem CID: 171135311
• Molecular Formula: C33H37N3O6
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.27
• IUPAC Name: (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-(1-propan-2-ylbenzimidazol-2-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione
• SMILES: CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCCCCc3nc4ccccc4n3C(C)C)C(=O)[C@@]12C
• InChI: InChI=1S/C33H37N3O6/c1-17(2)36-22-13-10-9-12-21(22)35-25(36)14-8-7-11-15-34-19(4)26-23(38)16-24-33(6,32(26)41)28-30(40)18(3)29(39)27(20(5)37)31(28)42-24/h9-10,12-13,16-17,34,39-40H,7-8,11,14-15H2,1-6H3/t33-/m0/s1
• InChIKey: YTBWBTUBKPBLKO-XIFFEERXSA-N
• XLogP: 5.50
• TPSA: 130.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[5-(1-propan-2-ylbenzimidazol-2-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione?

The IUPAC name of (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-(1-propan-2-ylbenzimidazol-2-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione (CID 171135311) is (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-(1-propan-2-ylbenzimidazol-2-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione.

What is the SMILES notation for (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-(1-propan-2-ylbenzimidazol-2-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione?

The canonical SMILES for (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-(1-propan-2-ylbenzimidazol-2-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCCCCc3nc4ccccc4n3C(C)C)C(=O)[C@@]12C.

What is the InChIKey of (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-(1-propan-2-ylbenzimidazol-2-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione?

The InChIKey is YTBWBTUBKPBLKO-XIFFEERXSA-N. The full InChI is InChI=1S/C33H37N3O6/c1-17(2)36-22-13-10-9-12-21(22)35-25(36)14-8-7-11-15-34-19(4)26-23(38)16-24-33(6,32(26)41)28-30(40)18(3)29(39)27(20(5)37)31(28)42-24/h9-10,12-13,16-17,34,39-40H,7-8,11,14-15H2,1-6H3/t33-/m0/s1.

What are the key properties of (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-(1-propan-2-ylbenzimidazol-2-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione?

(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-(1-propan-2-ylbenzimidazol-2-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione has a molecular weight of 571.67 g/mol, XLogP of 5.50, 9 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-[5-(1-propan-2-ylbenzimidazol-2-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione is sourced from PubChem (CID 171135311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).