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

C39H48N4O10 — CID 4207650

About diethyl 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate (PubChem CID 4207650) has the molecular formula C39H48N4O10 and a molecular weight of 732.83 g/mol. Its IUPAC name is diethyl 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate
• PubChem CID: 4207650
• Molecular Formula: C39H48N4O10
• Molecular Weight: 732.83 g/mol
• Exact Mass: 732.34
• IUPAC Name: diethyl 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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(=NOCc3ccccc3)C3=CC(CCCCO)C(CCCCO)C4c5cc(O)ccc5OC2(O)C34)c1C(=O)OCC
• InChI: InChI=1S/C39H48N4O10/c1-3-50-37(47)35-36(38(48)51-4-2)43(42-40-35)32-22-30(41-52-23-24-12-6-5-7-13-24)28-20-25(14-8-10-18-44)27(15-9-11-19-45)33-29-21-26(46)16-17-31(29)53-39(32,49)34(28)33/h5-7,12-13,16-17,20-21,25,27,32-34,44-46,49H,3-4,8-11,14-15,18-19,22-23H2,1-2H3
• InChIKey: XSVOINWPIDDKLT-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 195.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.83
LogP ≤ 5	4.83
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-phenylmethoxyimino-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-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate (CID 4207650) is diethyl 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-phenylmethoxyimino-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-phenylmethoxyimino-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(=NOCc3ccccc3)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-phenylmethoxyimino-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 XSVOINWPIDDKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N4O10/c1-3-50-37(47)35-36(38(48)51-4-2)43(42-40-35)32-22-30(41-52-23-24-12-6-5-7-13-24)28-20-25(14-8-10-18-44)27(15-9-11-19-45)33-29-21-26(46)16-17-31(29)53-39(32,49)34(28)33/h5-7,12-13,16-17,20-21,25,27,32-34,44-46,49H,3-4,8-11,14-15,18-19,22-23H2,1-2H3.

What are the key properties of diethyl 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-phenylmethoxyimino-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 732.83 g/mol, XLogP of 4.83, 16 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-phenylmethoxyimino-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 4207650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).