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

C29H29N3O6 — CID 171135412

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

(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[3-(1-methylbenzimidazol-2-yl)propylamino]ethylidene]dibenzofuran-1,3-dione (PubChem CID 171135412) has the molecular formula C29H29N3O6 and a molecular weight of 515.57 g/mol. Its IUPAC name is (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[3-(1-methylbenzimidazol-2-yl)propylamino]ethylidene]dibenzofuran-1,3-dione.

Molecular Properties

• Compound Name: (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[3-(1-methylbenzimidazol-2-yl)propylamino]ethylidene]dibenzofuran-1,3-dione
• PubChem CID: 171135412
• Molecular Formula: C29H29N3O6
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.21
• IUPAC Name: (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[3-(1-methylbenzimidazol-2-yl)propylamino]ethylidene]dibenzofuran-1,3-dione
• SMILES: CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCCc3nc4ccccc4n3C)C(=O)[C@@]12C
• InChI: InChI=1S/C29H29N3O6/c1-14-25(35)23(16(3)33)27-24(26(14)36)29(4)20(38-27)13-19(34)22(28(29)37)15(2)30-12-8-11-21-31-17-9-6-7-10-18(17)32(21)5/h6-7,9-10,13,30,35-36H,8,11-12H2,1-5H3/t29-/m0/s1
• InChIKey: ZHCOFPZPJYNAMM-LJAQVGFWSA-N
• XLogP: 3.68
• TPSA: 130.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	3.68
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-[3-(1-methylbenzimidazol-2-yl)propylamino]ethylidene]dibenzofuran-1,3-dione?

The IUPAC name of (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[3-(1-methylbenzimidazol-2-yl)propylamino]ethylidene]dibenzofuran-1,3-dione (CID 171135412) is (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[3-(1-methylbenzimidazol-2-yl)propylamino]ethylidene]dibenzofuran-1,3-dione.

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

The canonical SMILES for (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[3-(1-methylbenzimidazol-2-yl)propylamino]ethylidene]dibenzofuran-1,3-dione is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCCc3nc4ccccc4n3C)C(=O)[C@@]12C.

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

The InChIKey is ZHCOFPZPJYNAMM-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H29N3O6/c1-14-25(35)23(16(3)33)27-24(26(14)36)29(4)20(38-27)13-19(34)22(28(29)37)15(2)30-12-8-11-21-31-17-9-6-7-10-18(17)32(21)5/h6-7,9-10,13,30,35-36H,8,11-12H2,1-5H3/t29-/m0/s1.

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

(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[3-(1-methylbenzimidazol-2-yl)propylamino]ethylidene]dibenzofuran-1,3-dione has a molecular weight of 515.57 g/mol, XLogP of 3.68, 6 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-[3-(1-methylbenzimidazol-2-yl)propylamino]ethylidene]dibenzofuran-1,3-dione is sourced from PubChem (CID 171135412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).