4-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-10-hexadecylsulfanyl-16-(4-hydroxybutyl)-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

C48H77NO6S — CID 6626326

About 4-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-10-hexadecylsulfanyl-16-(4-hydroxybutyl)-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)-12-ethoxyimino-10-hexadecylsulfanyl-16-(4-hydroxybutyl)-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 6626326) has the molecular formula C48H77NO6S and a molecular weight of 796.21 g/mol. Its IUPAC name is 4-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-10-hexadecylsulfanyl-16-(4-hydroxybutyl)-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)-12-ethoxyimino-10-hexadecylsulfanyl-16-(4-hydroxybutyl)-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: 6626326
• Molecular Formula: C48H77NO6S
• Molecular Weight: 796.21 g/mol
• Exact Mass: 795.55
• IUPAC Name: 4-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-10-hexadecylsulfanyl-16-(4-hydroxybutyl)-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(=NOCC)C[C@H](SCCCCCCCCCCCCCCCC)[C@@](OCC=C)(O2)[C@H]31
• InChI: InChI=1S/C48H77NO6S/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-25-34-56-45-37-43(49-54-8-4)41-35-38(26-21-23-30-50)40(27-22-24-31-51)46-42-36-39(52-32-6-2)28-29-44(42)55-48(45,47(41)46)53-33-7-3/h6-7,28-29,35-36,38,40,45-47,50-51H,2-3,5,8-27,30-34,37H2,1,4H3/t38-,40+,45-,46+,47+,48+/m0/s1
• InChIKey: BUWIBDDCLDGLMH-AHPXCWHASA-N
• XLogP: 12.12
• TPSA: 89.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.21
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-12-ethoxyimino-10-hexadecylsulfanyl-16-(4-hydroxybutyl)-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)-12-ethoxyimino-10-hexadecylsulfanyl-16-(4-hydroxybutyl)-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 6626326) is 4-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-10-hexadecylsulfanyl-16-(4-hydroxybutyl)-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)-12-ethoxyimino-10-hexadecylsulfanyl-16-(4-hydroxybutyl)-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)-12-ethoxyimino-10-hexadecylsulfanyl-16-(4-hydroxybutyl)-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(=NOCC)C[C@H](SCCCCCCCCCCCCCCCC)[C@@](OCC=C)(O2)[C@H]31.

What is the InChIKey of 4-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-10-hexadecylsulfanyl-16-(4-hydroxybutyl)-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 BUWIBDDCLDGLMH-AHPXCWHASA-N. The full InChI is InChI=1S/C48H77NO6S/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-25-34-56-45-37-43(49-54-8-4)41-35-38(26-21-23-30-50)40(27-22-24-31-51)46-42-36-39(52-32-6-2)28-29-44(42)55-48(45,47(41)46)53-33-7-3/h6-7,28-29,35-36,38,40,45-47,50-51H,2-3,5,8-27,30-34,37H2,1,4H3/t38-,40+,45-,46+,47+,48+/m0/s1.

What are the key properties of 4-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-10-hexadecylsulfanyl-16-(4-hydroxybutyl)-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)-12-ethoxyimino-10-hexadecylsulfanyl-16-(4-hydroxybutyl)-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 796.21 g/mol, XLogP of 12.12, 32 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-10-hexadecylsulfanyl-16-(4-hydroxybutyl)-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 6626326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).