(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[2-phenyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]amino]ethylidene]dibenzofuran-1,3-dione

C31H32N4O6 — CID 171135541

About (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[2-phenyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]amino]ethylidene]dibenzofuran-1,3-dione

(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[2-phenyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]amino]ethylidene]dibenzofuran-1,3-dione (PubChem CID 171135541) has the molecular formula C31H32N4O6 and a molecular weight of 556.62 g/mol. Its IUPAC name is (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[2-phenyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]amino]ethylidene]dibenzofuran-1,3-dione.

Molecular Properties

• Compound Name: (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[2-phenyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]amino]ethylidene]dibenzofuran-1,3-dione
• PubChem CID: 171135541
• Molecular Formula: C31H32N4O6
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.23
• IUPAC Name: (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[2-phenyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]amino]ethylidene]dibenzofuran-1,3-dione
• SMILES: CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NC(Cc3ccccc3)c3nc(C(C)C)n[nH]3)C(=O)[C@@]12C
• InChI: InChI=1S/C31H32N4O6/c1-14(2)29-33-30(35-34-29)19(12-18-10-8-7-9-11-18)32-16(4)22-20(37)13-21-31(6,28(22)40)24-26(39)15(3)25(38)23(17(5)36)27(24)41-21/h7-11,13-14,19,32,38-39H,12H2,1-6H3,(H,33,34,35)/t19?,31-/m0/s1
• InChIKey: OBVATQGTDGLPOL-CPHVJDLKSA-N
• XLogP: 4.38
• TPSA: 154.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
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-phenyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]amino]ethylidene]dibenzofuran-1,3-dione?

The IUPAC name of (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[2-phenyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]amino]ethylidene]dibenzofuran-1,3-dione (CID 171135541) is (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[2-phenyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]amino]ethylidene]dibenzofuran-1,3-dione.

What is the SMILES notation for (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[2-phenyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]amino]ethylidene]dibenzofuran-1,3-dione?

The canonical SMILES for (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[2-phenyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]amino]ethylidene]dibenzofuran-1,3-dione is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NC(Cc3ccccc3)c3nc(C(C)C)n[nH]3)C(=O)[C@@]12C.

What is the InChIKey of (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[2-phenyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]amino]ethylidene]dibenzofuran-1,3-dione?

The InChIKey is OBVATQGTDGLPOL-CPHVJDLKSA-N. The full InChI is InChI=1S/C31H32N4O6/c1-14(2)29-33-30(35-34-29)19(12-18-10-8-7-9-11-18)32-16(4)22-20(37)13-21-31(6,28(22)40)24-26(39)15(3)25(38)23(17(5)36)27(24)41-21/h7-11,13-14,19,32,38-39H,12H2,1-6H3,(H,33,34,35)/t19?,31-/m0/s1.

What are the key properties of (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[2-phenyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]amino]ethylidene]dibenzofuran-1,3-dione?

(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[2-phenyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]amino]ethylidene]dibenzofuran-1,3-dione has a molecular weight of 556.62 g/mol, XLogP of 4.38, 7 rotatable bonds, 4 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-phenyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]amino]ethylidene]dibenzofuran-1,3-dione is sourced from PubChem (CID 171135541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).