methyl 3-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylate

C38H52N4O8 — CID 3645545

About methyl 3-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylate

methyl 3-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylate (PubChem CID 3645545) has the molecular formula C38H52N4O8 and a molecular weight of 692.85 g/mol. Its IUPAC name is methyl 3-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylate
• PubChem CID: 3645545
• Molecular Formula: C38H52N4O8
• Molecular Weight: 692.85 g/mol
• Exact Mass: 692.38
• IUPAC Name: methyl 3-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylate
• SMILES: C=CCOc1ccc2c(c1)C1C(CCCCO)C(CCCCO)C=C3C(=NOC(C)(C)C)CC(n4nncc4C(=O)OC)C(OCC=C)(O2)C31
• InChI: InChI=1S/C38H52N4O8/c1-7-19-47-26-15-16-32-29(22-26)34-27(14-10-12-18-44)25(13-9-11-17-43)21-28-30(40-50-37(3,4)5)23-33(38(49-32,35(28)34)48-20-8-2)42-31(24-39-41-42)36(45)46-6/h7-8,15-16,21-22,24-25,27,33-35,43-44H,1-2,9-14,17-20,23H2,3-6H3
• InChIKey: BEALLTOLUGXPKP-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 146.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.85
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 3-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylate (CID 3645545) is methyl 3-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylate.

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

The canonical SMILES for methyl 3-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylate is C=CCOc1ccc2c(c1)C1C(CCCCO)C(CCCCO)C=C3C(=NOC(C)(C)C)CC(n4nncc4C(=O)OC)C(OCC=C)(O2)C31.

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

The InChIKey is BEALLTOLUGXPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N4O8/c1-7-19-47-26-15-16-32-29(22-26)34-27(14-10-12-18-44)25(13-9-11-17-43)21-28-30(40-50-37(3,4)5)23-33(38(49-32,35(28)34)48-20-8-2)42-31(24-39-41-42)36(45)46-6/h7-8,15-16,21-22,24-25,27,33-35,43-44H,1-2,9-14,17-20,23H2,3-6H3.

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

methyl 3-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylate has a molecular weight of 692.85 g/mol, XLogP of 5.93, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylate is sourced from PubChem (CID 3645545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).