4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol

C37H49N3O6S — CID 6626429

About 4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-10-(2-pyrazin-2-ylethylsulfanyl)-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)-16-(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol (PubChem CID 6626429) has the molecular formula C37H49N3O6S and a molecular weight of 663.88 g/mol. Its IUPAC name is 4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-10-(2-pyrazin-2-ylethylsulfanyl)-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)-16-(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol
• PubChem CID: 6626429
• Molecular Formula: C37H49N3O6S
• Molecular Weight: 663.88 g/mol
• Exact Mass: 663.33
• IUPAC Name: 4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-10-(2-pyrazin-2-ylethylsulfanyl)-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](SCCc4cnccn4)[C@@](OCC=C)(O2)[C@H]31
• InChI: InChI=1S/C37H49N3O6S/c1-4-19-44-28-12-13-33-31(23-28)35-29(11-7-9-18-42)26(10-6-8-17-41)22-30-32(40-43-3)24-34(37(46-33,36(30)35)45-20-5-2)47-21-14-27-25-38-15-16-39-27/h4-5,12-13,15-16,22-23,25-26,29,34-36,41-42H,1-2,6-11,14,17-21,24H2,3H3/t26-,29+,34-,35+,36+,37+/m0/s1
• InChIKey: TWKNVBXVLJQGBO-XFMUZTFMSA-N
• XLogP: 6.28
• TPSA: 115.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.88
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-10-(2-pyrazin-2-ylethylsulfanyl)-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)-16-(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol (CID 6626429) is 4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-10-(2-pyrazin-2-ylethylsulfanyl)-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)-16-(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-10-(2-pyrazin-2-ylethylsulfanyl)-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)-16-(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-10-(2-pyrazin-2-ylethylsulfanyl)-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](SCCc4cnccn4)[C@@](OCC=C)(O2)[C@H]31.

What is the InChIKey of 4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol?

The InChIKey is TWKNVBXVLJQGBO-XFMUZTFMSA-N. The full InChI is InChI=1S/C37H49N3O6S/c1-4-19-44-28-12-13-33-31(23-28)35-29(11-7-9-18-42)26(10-6-8-17-41)22-30-32(40-43-3)24-34(37(46-33,36(30)35)45-20-5-2)47-21-14-27-25-38-15-16-39-27/h4-5,12-13,15-16,22-23,25-26,29,34-36,41-42H,1-2,6-11,14,17-21,24H2,3H3/t26-,29+,34-,35+,36+,37+/m0/s1.

What are the key properties of 4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-10-(2-pyrazin-2-ylethylsulfanyl)-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)-16-(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-10-(2-pyrazin-2-ylethylsulfanyl)-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 663.88 g/mol, XLogP of 6.28, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-10-(2-pyrazin-2-ylethylsulfanyl)-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 6626429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).