N-[4-[[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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

C51H65N3O12S — CID 6630927

About N-[4-[[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 6630927) has the molecular formula C51H65N3O12S and a molecular weight of 944.16 g/mol. Its IUPAC name is N-[4-[[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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: 6630927
• Molecular Formula: C51H65N3O12S
• Molecular Weight: 944.16 g/mol
• Exact Mass: 943.43
• IUPAC Name: N-[4-[[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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(Oc4ccc(OC)c(C=O)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1N(CCC)S(=O)(=O)c1ccc(NC(C)=O)cc1)[C@H]32
• InChI: InChI=1S/C51H65N3O12S/c1-5-24-54(67(59,60)40-20-16-37(17-21-40)52-34(3)58)47-32-44(53-66-48-15-9-12-28-62-48)42-30-35(13-7-10-25-55)41(14-8-11-26-56)49-43-31-39(64-38-18-22-45(61-4)36(29-38)33-57)19-23-46(43)65-51(47,50(42)49)63-27-6-2/h6,16-23,29-31,33,35,41,47-50,55-56H,2,5,7-15,24-28,32H2,1,3-4H3,(H,52,58)/t35-,41+,47-,48?,49+,50+,51+/m0/s1
• InChIKey: HCOGANSZCSSBIG-FGOSFEHRSA-N
• XLogP: 8.52
• TPSA: 191.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.16
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 6630927) is N-[4-[[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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(Oc4ccc(OC)c(C=O)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)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)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 HCOGANSZCSSBIG-FGOSFEHRSA-N. The full InChI is InChI=1S/C51H65N3O12S/c1-5-24-54(67(59,60)40-20-16-37(17-21-40)52-34(3)58)47-32-44(53-66-48-15-9-12-28-62-48)42-30-35(13-7-10-25-55)41(14-8-11-26-56)49-43-31-39(64-38-18-22-45(61-4)36(29-38)33-57)19-23-46(43)65-51(47,50(42)49)63-27-6-2/h6,16-23,29-31,33,35,41,47-50,55-56H,2,5,7-15,24-28,32H2,1,3-4H3,(H,52,58)/t35-,41+,47-,48?,49+,50+,51+/m0/s1.

What are the key properties of N-[4-[[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 944.16 g/mol, XLogP of 8.52, 23 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 6630927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).