N-[4-[[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-propylsulfamoyl]phenyl]acetamide

C57H64N4O11S — CID 3923005

About N-[4-[[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-propylsulfamoyl]phenyl]acetamide

N-[4-[[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-propylsulfamoyl]phenyl]acetamide (PubChem CID 3923005) has the molecular formula C57H64N4O11S and a molecular weight of 1013.22 g/mol. Its IUPAC name is N-[4-[[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-propylsulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-propylsulfamoyl]phenyl]acetamide
• PubChem CID: 3923005
• Molecular Formula: C57H64N4O11S
• Molecular Weight: 1013.22 g/mol
• Exact Mass: 1012.43
• IUPAC Name: N-[4-[[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-propylsulfamoyl]phenyl]acetamide
• SMILES: C=CCOC12Oc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(CCC)S(=O)(=O)c1ccc(NC(C)=O)cc1)C32
• InChI: InChI=1S/C57H64N4O11S/c1-4-31-60(73(67,68)48-28-21-44(22-29-48)58-39(3)64)54-37-52(59-70-38-40-17-23-45(24-18-40)61(65)66)50-35-43(15-9-11-32-62)49(16-10-12-33-63)55-51-36-47(27-30-53(51)72-57(54,56(50)55)69-34-5-2)71-46-25-19-42(20-26-46)41-13-7-6-8-14-41/h5-8,13-14,17-30,35-36,43,49,54-56,62-63H,2,4,9-12,15-16,31-34,37-38H2,1,3H3,(H,58,64)
• InChIKey: BSZBYEDYDVQOPG-UHFFFAOYSA-N
• XLogP: 10.95
• TPSA: 199.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.22
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-propylsulfamoyl]phenyl]acetamide?

The IUPAC name of N-[4-[[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-propylsulfamoyl]phenyl]acetamide (CID 3923005) is N-[4-[[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-propylsulfamoyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-propylsulfamoyl]phenyl]acetamide?

The canonical SMILES for N-[4-[[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-propylsulfamoyl]phenyl]acetamide is C=CCOC12Oc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(CCC)S(=O)(=O)c1ccc(NC(C)=O)cc1)C32.

What is the InChIKey of N-[4-[[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-propylsulfamoyl]phenyl]acetamide?

The InChIKey is BSZBYEDYDVQOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H64N4O11S/c1-4-31-60(73(67,68)48-28-21-44(22-29-48)58-39(3)64)54-37-52(59-70-38-40-17-23-45(24-18-40)61(65)66)50-35-43(15-9-11-32-62)49(16-10-12-33-63)55-51-36-47(27-30-53(51)72-57(54,56(50)55)69-34-5-2)71-46-25-19-42(20-26-46)41-13-7-6-8-14-41/h5-8,13-14,17-30,35-36,43,49,54-56,62-63H,2,4,9-12,15-16,31-34,37-38H2,1,3H3,(H,58,64).

What are the key properties of N-[4-[[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-propylsulfamoyl]phenyl]acetamide?

N-[4-[[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-propylsulfamoyl]phenyl]acetamide has a molecular weight of 1013.22 g/mol, XLogP of 10.95, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-propylsulfamoyl]phenyl]acetamide is sourced from PubChem (CID 3923005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).