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

C37H52N4O10 — CID 5213911

About ditert-butyl 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate (PubChem CID 5213911) has the molecular formula C37H52N4O10 and a molecular weight of 712.84 g/mol. Its IUPAC name is ditert-butyl 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate
• PubChem CID: 5213911
• Molecular Formula: C37H52N4O10
• Molecular Weight: 712.84 g/mol
• Exact Mass: 712.37
• IUPAC Name: ditert-butyl 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate
• SMILES: CON=C1CC(n2nnc(C(=O)OC(C)(C)C)c2C(=O)OC(C)(C)C)C2(O)Oc3ccc(O)cc3C3C(CCCCO)C(CCCCO)C=C1C32
• InChI: InChI=1S/C37H52N4O10/c1-35(2,3)50-33(45)31-32(34(46)51-36(4,5)6)41(40-38-31)28-20-26(39-48-7)24-18-21(12-8-10-16-42)23(13-9-11-17-43)29-25-19-22(44)14-15-27(25)49-37(28,47)30(24)29/h14-15,18-19,21,23,28-30,42-44,47H,8-13,16-17,20H2,1-7H3
• InChIKey: GYKTVXHOETVQKX-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 195.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.84
LogP ≤ 5	4.82
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 ditert-butyl 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate (CID 5213911) is ditert-butyl 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate is CON=C1CC(n2nnc(C(=O)OC(C)(C)C)c2C(=O)OC(C)(C)C)C2(O)Oc3ccc(O)cc3C3C(CCCCO)C(CCCCO)C=C1C32.

What is the InChIKey of ditert-butyl 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 GYKTVXHOETVQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N4O10/c1-35(2,3)50-33(45)31-32(34(46)51-36(4,5)6)41(40-38-31)28-20-26(39-48-7)24-18-21(12-8-10-16-42)23(13-9-11-17-43)29-25-19-22(44)14-15-27(25)49-37(28,47)30(24)29/h14-15,18-19,21,23,28-30,42-44,47H,8-13,16-17,20H2,1-7H3.

What are the key properties of ditert-butyl 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 712.84 g/mol, XLogP of 4.82, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 5213911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).