N-[4-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-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

C49H59N3O9S — CID 6631494

About N-[4-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-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-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-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 6631494) has the molecular formula C49H59N3O9S and a molecular weight of 866.09 g/mol. Its IUPAC name is N-[4-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-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-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-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: 6631494
• Molecular Formula: C49H59N3O9S
• Molecular Weight: 866.09 g/mol
• Exact Mass: 865.40
• IUPAC Name: N-[4-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-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=CCO[C@@]12Oc3ccc(Oc4ccc5ccccc5c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1N(CCC)S(=O)(=O)c1ccc(NC(C)=O)cc1)[C@H]32
• InChI: InChI=1S/C49H59N3O9S/c1-5-25-52(62(56,57)40-22-18-37(19-23-40)50-33(3)55)46-32-44(51-58-4)42-30-36(15-9-11-26-53)41(16-10-12-27-54)47-43-31-39(60-38-20-17-34-13-7-8-14-35(34)29-38)21-24-45(43)61-49(46,48(42)47)59-28-6-2/h6-8,13-14,17-24,29-31,36,41,46-48,53-54H,2,5,9-12,15-16,25-28,32H2,1,3-4H3,(H,50,55)/t36-,41+,46-,47+,48+,49+/m0/s1
• InChIKey: BBJGXFHHGROBPQ-KYNDLHRVSA-N
• XLogP: 8.95
• TPSA: 156.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.09
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	3
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 N-[4-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-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-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-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 6631494) is N-[4-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-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-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-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-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-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=CCO[C@@]12Oc3ccc(Oc4ccc5ccccc5c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1N(CCC)S(=O)(=O)c1ccc(NC(C)=O)cc1)[C@H]32.

What is the InChIKey of N-[4-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-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 BBJGXFHHGROBPQ-KYNDLHRVSA-N. The full InChI is InChI=1S/C49H59N3O9S/c1-5-25-52(62(56,57)40-22-18-37(19-23-40)50-33(3)55)46-32-44(51-58-4)42-30-36(15-9-11-26-53)41(16-10-12-27-54)47-43-31-39(60-38-20-17-34-13-7-8-14-35(34)29-38)21-24-45(43)61-49(46,48(42)47)59-28-6-2/h6-8,13-14,17-24,29-31,36,41,46-48,53-54H,2,5,9-12,15-16,25-28,32H2,1,3-4H3,(H,50,55)/t36-,41+,46-,47+,48+,49+/m0/s1.

What are the key properties of N-[4-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-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-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-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 866.09 g/mol, XLogP of 8.95, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-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 6631494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).