4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-(oxan-2-yloxyimino)-9-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

C48H57N3O7S — CID 6628213

About 4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-(oxan-2-yloxyimino)-9-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)-4-naphthalen-2-yloxy-12-(oxan-2-yloxyimino)-9-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 6628213) has the molecular formula C48H57N3O7S and a molecular weight of 820.06 g/mol. Its IUPAC name is 4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-(oxan-2-yloxyimino)-9-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)-4-naphthalen-2-yloxy-12-(oxan-2-yloxyimino)-9-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: 6628213
• Molecular Formula: C48H57N3O7S
• Molecular Weight: 820.06 g/mol
• Exact Mass: 819.39
• IUPAC Name: 4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-(oxan-2-yloxyimino)-9-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=CCO[C@@]12Oc3ccc(Oc4ccc5ccccc5c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1SCCc1cnccn1)[C@H]32
• InChI: InChI=1S/C48H57N3O7S/c1-2-25-55-48-44(59-27-20-36-32-49-21-22-50-36)31-42(51-58-45-15-7-10-26-54-45)40-29-35(13-5-8-23-52)39(14-6-9-24-53)46(47(40)48)41-30-38(18-19-43(41)57-48)56-37-17-16-33-11-3-4-12-34(33)28-37/h2-4,11-12,16-19,21-22,28-30,32,35,39,44-47,52-53H,1,5-10,13-15,20,23-27,31H2/t35-,39+,44-,45?,46+,47+,48+/m0/s1
• InChIKey: INTPCQJOEDOFNS-BFFQBZGGSA-N
• XLogP: 9.56
• TPSA: 124.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.06
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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)-4-naphthalen-2-yloxy-12-(oxan-2-yloxyimino)-9-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)-4-naphthalen-2-yloxy-12-(oxan-2-yloxyimino)-9-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 6628213) is 4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-(oxan-2-yloxyimino)-9-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)-4-naphthalen-2-yloxy-12-(oxan-2-yloxyimino)-9-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)-4-naphthalen-2-yloxy-12-(oxan-2-yloxyimino)-9-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=CCO[C@@]12Oc3ccc(Oc4ccc5ccccc5c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1SCCc1cnccn1)[C@H]32.

What is the InChIKey of 4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-(oxan-2-yloxyimino)-9-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 INTPCQJOEDOFNS-BFFQBZGGSA-N. The full InChI is InChI=1S/C48H57N3O7S/c1-2-25-55-48-44(59-27-20-36-32-49-21-22-50-36)31-42(51-58-45-15-7-10-26-54-45)40-29-35(13-5-8-23-52)39(14-6-9-24-53)46(47(40)48)41-30-38(18-19-43(41)57-48)56-37-17-16-33-11-3-4-12-34(33)28-37/h2-4,11-12,16-19,21-22,28-30,32,35,39,44-47,52-53H,1,5-10,13-15,20,23-27,31H2/t35-,39+,44-,45?,46+,47+,48+/m0/s1.

What are the key properties of 4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-(oxan-2-yloxyimino)-9-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)-4-naphthalen-2-yloxy-12-(oxan-2-yloxyimino)-9-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 820.06 g/mol, XLogP of 9.56, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-(oxan-2-yloxyimino)-9-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 6628213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).