ditert-butyl 1-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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

C43H60N4O10 — CID 6626435

About ditert-butyl 1-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 6626435) has the molecular formula C43H60N4O10 and a molecular weight of 792.97 g/mol. Its IUPAC name is ditert-butyl 1-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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: 6626435
• Molecular Formula: C43H60N4O10
• Molecular Weight: 792.97 g/mol
• Exact Mass: 792.43
• IUPAC Name: ditert-butyl 1-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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)[C@H]1[C@H](CCCCO)[C@@H](CCCCO)C=C3C(=NOC)C[C@H](n4nnc(C(=O)OC(C)(C)C)c4C(=O)OC(C)(C)C)[C@@](OCC=C)(O2)[C@H]31
• InChI: InChI=1S/C43H60N4O10/c1-10-22-53-28-18-19-33-31(25-28)35-29(17-13-15-21-49)27(16-12-14-20-48)24-30-32(45-52-9)26-34(43(55-33,36(30)35)54-23-11-2)47-38(40(51)57-42(6,7)8)37(44-46-47)39(50)56-41(3,4)5/h10-11,18-19,24-25,27,29,34-36,48-49H,1-2,12-17,20-23,26H2,3-9H3/t27-,29+,34-,35+,36+,43+/m0/s1
• InChIKey: IANCKFLFLHJQIR-BPYBXZKBSA-N
• XLogP: 6.89
• TPSA: 173.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.97
LogP ≤ 5	6.89
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-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 6626435) is ditert-butyl 1-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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)[C@H]1[C@H](CCCCO)[C@@H](CCCCO)C=C3C(=NOC)C[C@H](n4nnc(C(=O)OC(C)(C)C)c4C(=O)OC(C)(C)C)[C@@](OCC=C)(O2)[C@H]31.

What is the InChIKey of ditert-butyl 1-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 IANCKFLFLHJQIR-BPYBXZKBSA-N. The full InChI is InChI=1S/C43H60N4O10/c1-10-22-53-28-18-19-33-31(25-28)35-29(17-13-15-21-49)27(16-12-14-20-48)24-30-32(45-52-9)26-34(43(55-33,36(30)35)54-23-11-2)47-38(40(51)57-42(6,7)8)37(44-46-47)39(50)56-41(3,4)5/h10-11,18-19,24-25,27,29,34-36,48-49H,1-2,12-17,20-23,26H2,3-9H3/t27-,29+,34-,35+,36+,43+/m0/s1.

What are the key properties of ditert-butyl 1-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 792.97 g/mol, XLogP of 6.89, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 1-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 6626435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).