4-[(1S,9S,10S,15R,16R,17S)-10-[5-(diethoxymethyl)triazol-1-yl]-16-(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-15-yl]butan-1-ol

C38H54N4O8 — CID 6626442

About 4-[(1S,9S,10S,15R,16R,17S)-10-[5-(diethoxymethyl)triazol-1-yl]-16-(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-15-yl]butan-1-ol

4-[(1S,9S,10S,15R,16R,17S)-10-[5-(diethoxymethyl)triazol-1-yl]-16-(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-15-yl]butan-1-ol (PubChem CID 6626442) has the molecular formula C38H54N4O8 and a molecular weight of 694.87 g/mol. Its IUPAC name is 4-[(1S,9S,10S,15R,16R,17S)-10-[5-(diethoxymethyl)triazol-1-yl]-16-(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-15-yl]butan-1-ol.

Molecular Properties

• Compound Name: 4-[(1S,9S,10S,15R,16R,17S)-10-[5-(diethoxymethyl)triazol-1-yl]-16-(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-15-yl]butan-1-ol
• PubChem CID: 6626442
• Molecular Formula: C38H54N4O8
• Molecular Weight: 694.87 g/mol
• Exact Mass: 694.39
• IUPAC Name: 4-[(1S,9S,10S,15R,16R,17S)-10-[5-(diethoxymethyl)triazol-1-yl]-16-(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-15-yl]butan-1-ol
• SMILES: C=CCOc1ccc2c(c1)[C@H]1[C@H](CCCCO)[C@@H](CCCCO)C=C3C(=NOC)C[C@H](n4nncc4C(OCC)OCC)[C@@](OCC=C)(O2)[C@H]31
• InChI: InChI=1S/C38H54N4O8/c1-6-20-48-27-16-17-33-30(23-27)35-28(15-11-13-19-44)26(14-10-12-18-43)22-29-31(40-45-5)24-34(38(50-33,36(29)35)49-21-7-2)42-32(25-39-41-42)37(46-8-3)47-9-4/h6-7,16-17,22-23,25-26,28,34-37,43-44H,1-2,8-15,18-21,24H2,3-5H3/t26-,28+,34-,35+,36+,38+/m0/s1
• InChIKey: ZFXZFOSIDNFKBF-KBIISXOQSA-N
• XLogP: 6.05
• TPSA: 138.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.87
LogP ≤ 5	6.05
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': 'het-C-het_not_in_ring', '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 4-[(1S,9S,10S,15R,16R,17S)-10-[5-(diethoxymethyl)triazol-1-yl]-16-(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-15-yl]butan-1-ol?

The IUPAC name of 4-[(1S,9S,10S,15R,16R,17S)-10-[5-(diethoxymethyl)triazol-1-yl]-16-(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-15-yl]butan-1-ol (CID 6626442) is 4-[(1S,9S,10S,15R,16R,17S)-10-[5-(diethoxymethyl)triazol-1-yl]-16-(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-15-yl]butan-1-ol.

What is the SMILES notation for 4-[(1S,9S,10S,15R,16R,17S)-10-[5-(diethoxymethyl)triazol-1-yl]-16-(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-15-yl]butan-1-ol?

The canonical SMILES for 4-[(1S,9S,10S,15R,16R,17S)-10-[5-(diethoxymethyl)triazol-1-yl]-16-(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-15-yl]butan-1-ol is C=CCOc1ccc2c(c1)[C@H]1[C@H](CCCCO)[C@@H](CCCCO)C=C3C(=NOC)C[C@H](n4nncc4C(OCC)OCC)[C@@](OCC=C)(O2)[C@H]31.

What is the InChIKey of 4-[(1S,9S,10S,15R,16R,17S)-10-[5-(diethoxymethyl)triazol-1-yl]-16-(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-15-yl]butan-1-ol?

The InChIKey is ZFXZFOSIDNFKBF-KBIISXOQSA-N. The full InChI is InChI=1S/C38H54N4O8/c1-6-20-48-27-16-17-33-30(23-27)35-28(15-11-13-19-44)26(14-10-12-18-43)22-29-31(40-45-5)24-34(38(50-33,36(29)35)49-21-7-2)42-32(25-39-41-42)37(46-8-3)47-9-4/h6-7,16-17,22-23,25-26,28,34-37,43-44H,1-2,8-15,18-21,24H2,3-5H3/t26-,28+,34-,35+,36+,38+/m0/s1.

What are the key properties of 4-[(1S,9S,10S,15R,16R,17S)-10-[5-(diethoxymethyl)triazol-1-yl]-16-(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-15-yl]butan-1-ol?

4-[(1S,9S,10S,15R,16R,17S)-10-[5-(diethoxymethyl)triazol-1-yl]-16-(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-15-yl]butan-1-ol has a molecular weight of 694.87 g/mol, XLogP of 6.05, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,9S,10S,15R,16R,17S)-10-[5-(diethoxymethyl)triazol-1-yl]-16-(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-15-yl]butan-1-ol is sourced from PubChem (CID 6626442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).