diethyl 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate

C36H50N4O10 — CID 4266317

About diethyl 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate

diethyl 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate (PubChem CID 4266317) has the molecular formula C36H50N4O10 and a molecular weight of 698.81 g/mol. Its IUPAC name is diethyl 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate
• PubChem CID: 4266317
• Molecular Formula: C36H50N4O10
• Molecular Weight: 698.81 g/mol
• Exact Mass: 698.35
• IUPAC Name: diethyl 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate
• SMILES: CCOC(=O)c1nnn(C2CC(=NOC(C)(C)C)C3=CC(CCCCO)C(CCCCO)C4c5cc(O)ccc5OC2(O)C34)c1C(=O)OCC
• InChI: InChI=1S/C36H50N4O10/c1-6-47-33(44)31-32(34(45)48-7-2)40(39-37-31)28-20-26(38-50-35(3,4)5)24-18-21(12-8-10-16-41)23(13-9-11-17-42)29-25-19-22(43)14-15-27(25)49-36(28,46)30(24)29/h14-15,18-19,21,23,28-30,41-43,46H,6-13,16-17,20H2,1-5H3
• InChIKey: UYJYLUZRQKGEQB-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 195.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.81
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate?

The IUPAC name of diethyl 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate (CID 4266317) is diethyl 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate.

What is the SMILES notation for diethyl 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate?

The canonical SMILES for diethyl 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate is CCOC(=O)c1nnn(C2CC(=NOC(C)(C)C)C3=CC(CCCCO)C(CCCCO)C4c5cc(O)ccc5OC2(O)C34)c1C(=O)OCC.

What is the InChIKey of diethyl 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate?

The InChIKey is UYJYLUZRQKGEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N4O10/c1-6-47-33(44)31-32(34(45)48-7-2)40(39-37-31)28-20-26(38-50-35(3,4)5)24-18-21(12-8-10-16-41)23(13-9-11-17-42)29-25-19-22(43)14-15-27(25)49-36(28,46)30(24)29/h14-15,18-19,21,23,28-30,41-43,46H,6-13,16-17,20H2,1-5H3.

What are the key properties of diethyl 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate?

diethyl 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate has a molecular weight of 698.81 g/mol, XLogP of 4.43, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 4266317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).