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

C47H54N2O6S — CID 6628317

About 4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-12-methoxyimino-4-(4-phenylphenoxy)-9-prop-2-enoxy-10-(2-pyridin-4-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-(4-phenylphenoxy)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol (PubChem CID 6628317) has the molecular formula C47H54N2O6S and a molecular weight of 775.02 g/mol. Its IUPAC name is 4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-12-methoxyimino-4-(4-phenylphenoxy)-9-prop-2-enoxy-10-(2-pyridin-4-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-(4-phenylphenoxy)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol
• PubChem CID: 6628317
• Molecular Formula: C47H54N2O6S
• Molecular Weight: 775.02 g/mol
• Exact Mass: 774.37
• IUPAC Name: 4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-12-methoxyimino-4-(4-phenylphenoxy)-9-prop-2-enoxy-10-(2-pyridin-4-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(Oc4ccc(-c5ccccc5)cc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1SCCc1ccncc1)[C@H]32
• InChI: InChI=1S/C47H54N2O6S/c1-3-28-53-47-44(56-29-23-33-21-24-48-25-22-33)32-42(49-52-2)40-30-36(13-7-9-26-50)39(14-8-10-27-51)45(46(40)47)41-31-38(19-20-43(41)55-47)54-37-17-15-35(16-18-37)34-11-5-4-6-12-34/h3-6,11-12,15-22,24-25,30-31,36,39,44-46,50-51H,1,7-10,13-14,23,26-29,32H2,2H3/t36-,39+,44-,45+,46+,47+/m0/s1
• InChIKey: RAGOIFMJMACJMK-PJYOVSETSA-N
• XLogP: 9.78
• TPSA: 102.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.02
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(4-phenylphenoxy)-9-prop-2-enoxy-10-(2-pyridin-4-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-(4-phenylphenoxy)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol (CID 6628317) is 4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-12-methoxyimino-4-(4-phenylphenoxy)-9-prop-2-enoxy-10-(2-pyridin-4-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-(4-phenylphenoxy)-9-prop-2-enoxy-10-(2-pyridin-4-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-(4-phenylphenoxy)-9-prop-2-enoxy-10-(2-pyridin-4-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(Oc4ccc(-c5ccccc5)cc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1SCCc1ccncc1)[C@H]32.

What is the InChIKey of 4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-12-methoxyimino-4-(4-phenylphenoxy)-9-prop-2-enoxy-10-(2-pyridin-4-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 RAGOIFMJMACJMK-PJYOVSETSA-N. The full InChI is InChI=1S/C47H54N2O6S/c1-3-28-53-47-44(56-29-23-33-21-24-48-25-22-33)32-42(49-52-2)40-30-36(13-7-9-26-50)39(14-8-10-27-51)45(46(40)47)41-31-38(19-20-43(41)55-47)54-37-17-15-35(16-18-37)34-11-5-4-6-12-34/h3-6,11-12,15-22,24-25,30-31,36,39,44-46,50-51H,1,7-10,13-14,23,26-29,32H2,2H3/t36-,39+,44-,45+,46+,47+/m0/s1.

What are the key properties of 4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-12-methoxyimino-4-(4-phenylphenoxy)-9-prop-2-enoxy-10-(2-pyridin-4-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-(4-phenylphenoxy)-9-prop-2-enoxy-10-(2-pyridin-4-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 775.02 g/mol, XLogP of 9.78, 19 rotatable bonds, 2 hydrogen bond donors, and 9 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-(4-phenylphenoxy)-9-prop-2-enoxy-10-(2-pyridin-4-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 6628317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).