ditert-butyl 1-[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-4,5-dicarboxylate

C46H66N4O10 — CID 3621572

About ditert-butyl 1-[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-4,5-dicarboxylate

ditert-butyl 1-[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-4,5-dicarboxylate (PubChem CID 3621572) has the molecular formula C46H66N4O10 and a molecular weight of 835.05 g/mol. Its IUPAC name is ditert-butyl 1-[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-4,5-dicarboxylate.

Molecular Properties

• Compound Name: ditert-butyl 1-[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-4,5-dicarboxylate
• PubChem CID: 3621572
• Molecular Formula: C46H66N4O10
• Molecular Weight: 835.05 g/mol
• Exact Mass: 834.48
• IUPAC Name: ditert-butyl 1-[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-4,5-dicarboxylate
• SMILES: C=CCOc1ccc2c(c1)C1C(CCCCO)C(CCCCO)C=C3C(=NOC(C)(C)C)CC(n4nnc(C(=O)OC(C)(C)C)c4C(=O)OC(C)(C)C)C(OCC=C)(O2)C31
• InChI: InChI=1S/C46H66N4O10/c1-12-24-55-30-20-21-35-33(27-30)37-31(19-15-17-23-52)29(18-14-16-22-51)26-32-34(48-60-45(9,10)11)28-36(46(57-35,38(32)37)56-25-13-2)50-40(42(54)59-44(6,7)8)39(47-49-50)41(53)58-43(3,4)5/h12-13,20-21,26-27,29,31,36-38,51-52H,1-2,14-19,22-25,28H2,3-11H3
• InChIKey: SSRWAEXCRRUFSV-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 173.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.05
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 1-[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-4,5-dicarboxylate?

The IUPAC name of ditert-butyl 1-[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-4,5-dicarboxylate (CID 3621572) is ditert-butyl 1-[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-4,5-dicarboxylate.

What is the SMILES notation for ditert-butyl 1-[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-4,5-dicarboxylate?

The canonical SMILES for ditert-butyl 1-[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-4,5-dicarboxylate is C=CCOc1ccc2c(c1)C1C(CCCCO)C(CCCCO)C=C3C(=NOC(C)(C)C)CC(n4nnc(C(=O)OC(C)(C)C)c4C(=O)OC(C)(C)C)C(OCC=C)(O2)C31.

What is the InChIKey of ditert-butyl 1-[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-4,5-dicarboxylate?

The InChIKey is SSRWAEXCRRUFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66N4O10/c1-12-24-55-30-20-21-35-33(27-30)37-31(19-15-17-23-52)29(18-14-16-22-51)26-32-34(48-60-45(9,10)11)28-36(46(57-35,38(32)37)56-25-13-2)50-40(42(54)59-44(6,7)8)39(47-49-50)41(53)58-43(3,4)5/h12-13,20-21,26-27,29,31,36-38,51-52H,1-2,14-19,22-25,28H2,3-11H3.

What are the key properties of ditert-butyl 1-[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-4,5-dicarboxylate?

ditert-butyl 1-[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-4,5-dicarboxylate has a molecular weight of 835.05 g/mol, XLogP of 8.06, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 1-[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-4,5-dicarboxylate is sourced from PubChem (CID 3621572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).