11-ethyl-46-hydroxy-18-[(4-hydroxy-3-methoxyphenyl)methyl]-43-(hydroxymethyl)-7-(3-hydroxypropyl)-51-(methylaminomethyl)-27-methylimino-31,45,52-trioxa-26,28-diazadodecacyclo[27.25.1.137,48.148,51.02,6.02,14.08,13.018,22.030,53.034,49.038,46.040,44]heptapentaconta-1(55),15,29,53-tetraen-24,32-diyn-17-one

C69H92N4O9 — CID 162839467

About 11-ethyl-46-hydroxy-18-[(4-hydroxy-3-methoxyphenyl)methyl]-43-(hydroxymethyl)-7-(3-hydroxypropyl)-51-(methylaminomethyl)-27-methylimino-31,45,52-trioxa-26,28-diazadodecacyclo[27.25.1.137,48.148,51.02,6.02,14.08,13.018,22.030,53.034,49.038,46.040,44]heptapentaconta-1(55),15,29,53-tetraen-24,32-diyn-17-one

11-ethyl-46-hydroxy-18-[(4-hydroxy-3-methoxyphenyl)methyl]-43-(hydroxymethyl)-7-(3-hydroxypropyl)-51-(methylaminomethyl)-27-methylimino-31,45,52-trioxa-26,28-diazadodecacyclo[27.25.1.137,48.148,51.02,6.02,14.08,13.018,22.030,53.034,49.038,46.040,44]heptapentaconta-1(55),15,29,53-tetraen-24,32-diyn-17-one (PubChem CID 162839467) has the molecular formula C69H92N4O9 and a molecular weight of 1121.51 g/mol. Its IUPAC name is 11-ethyl-46-hydroxy-18-[(4-hydroxy-3-methoxyphenyl)methyl]-43-(hydroxymethyl)-7-(3-hydroxypropyl)-51-(methylaminomethyl)-27-methylimino-31,45,52-trioxa-26,28-diazadodecacyclo[27.25.1.137,48.148,51.02,6.02,14.08,13.018,22.030,53.034,49.038,46.040,44]heptapentaconta-1(55),15,29,53-tetraen-24,32-diyn-17-one.

Molecular Properties

• Compound Name: 11-ethyl-46-hydroxy-18-[(4-hydroxy-3-methoxyphenyl)methyl]-43-(hydroxymethyl)-7-(3-hydroxypropyl)-51-(methylaminomethyl)-27-methylimino-31,45,52-trioxa-26,28-diazadodecacyclo[27.25.1.137,48.148,51.02,6.02,14.08,13.018,22.030,53.034,49.038,46.040,44]heptapentaconta-1(55),15,29,53-tetraen-24,32-diyn-17-one
• PubChem CID: 162839467
• Molecular Formula: C69H92N4O9
• Molecular Weight: 1121.51 g/mol
• Exact Mass: 1120.69
• IUPAC Name: 11-ethyl-46-hydroxy-18-[(4-hydroxy-3-methoxyphenyl)methyl]-43-(hydroxymethyl)-7-(3-hydroxypropyl)-51-(methylaminomethyl)-27-methylimino-31,45,52-trioxa-26,28-diazadodecacyclo[27.25.1.137,48.148,51.02,6.02,14.08,13.018,22.030,53.034,49.038,46.040,44]heptapentaconta-1(55),15,29,53-tetraen-24,32-diyn-17-one
• SMILES: CCC1CCC2C(C1)C1C=CC(=O)C3(Cc4ccc(O)c(OC)c4)CCCC3CC#CN/C(=N\C)Nc3cc(cc4c3OC#CC3CCC5CC6(CC(CNC)(CC36)O4)CC3(O)OC4C(CO)CCC4CC53)C13CCCC3C2CCCO
• InChI: InChI=1S/C69H92N4O9/c1-5-42-14-20-50-51(12-9-28-74)53-13-7-26-68(53)49-33-57(73-64(71-3)72-27-8-11-48-10-6-25-67(48,61(77)23-21-54(68)52(50)30-42)35-43-15-22-58(76)59(31-43)79-4)63-60(34-49)81-66(41-70-2)37-56-44(24-29-80-63)16-18-46-36-65(56,39-66)40-69(78)55(46)32-45-17-19-47(38-75)62(45)82-69/h15,21-23,31,33-34,42,44-48,50-56,62,70,74-76,78H,5-7,9-14,16-20,25-26,28,30,32,35-41H2,1-4H3,(H2,71,72,73)
• InChIKey: FYRVXUTXPWWFDT-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 183.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1121.51
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-ethyl-46-hydroxy-18-[(4-hydroxy-3-methoxyphenyl)methyl]-43-(hydroxymethyl)-7-(3-hydroxypropyl)-51-(methylaminomethyl)-27-methylimino-31,45,52-trioxa-26,28-diazadodecacyclo[27.25.1.137,48.148,51.02,6.02,14.08,13.018,22.030,53.034,49.038,46.040,44]heptapentaconta-1(55),15,29,53-tetraen-24,32-diyn-17-one?

The IUPAC name of 11-ethyl-46-hydroxy-18-[(4-hydroxy-3-methoxyphenyl)methyl]-43-(hydroxymethyl)-7-(3-hydroxypropyl)-51-(methylaminomethyl)-27-methylimino-31,45,52-trioxa-26,28-diazadodecacyclo[27.25.1.137,48.148,51.02,6.02,14.08,13.018,22.030,53.034,49.038,46.040,44]heptapentaconta-1(55),15,29,53-tetraen-24,32-diyn-17-one (CID 162839467) is 11-ethyl-46-hydroxy-18-[(4-hydroxy-3-methoxyphenyl)methyl]-43-(hydroxymethyl)-7-(3-hydroxypropyl)-51-(methylaminomethyl)-27-methylimino-31,45,52-trioxa-26,28-diazadodecacyclo[27.25.1.137,48.148,51.02,6.02,14.08,13.018,22.030,53.034,49.038,46.040,44]heptapentaconta-1(55),15,29,53-tetraen-24,32-diyn-17-one.

What is the SMILES notation for 11-ethyl-46-hydroxy-18-[(4-hydroxy-3-methoxyphenyl)methyl]-43-(hydroxymethyl)-7-(3-hydroxypropyl)-51-(methylaminomethyl)-27-methylimino-31,45,52-trioxa-26,28-diazadodecacyclo[27.25.1.137,48.148,51.02,6.02,14.08,13.018,22.030,53.034,49.038,46.040,44]heptapentaconta-1(55),15,29,53-tetraen-24,32-diyn-17-one?

The canonical SMILES for 11-ethyl-46-hydroxy-18-[(4-hydroxy-3-methoxyphenyl)methyl]-43-(hydroxymethyl)-7-(3-hydroxypropyl)-51-(methylaminomethyl)-27-methylimino-31,45,52-trioxa-26,28-diazadodecacyclo[27.25.1.137,48.148,51.02,6.02,14.08,13.018,22.030,53.034,49.038,46.040,44]heptapentaconta-1(55),15,29,53-tetraen-24,32-diyn-17-one is CCC1CCC2C(C1)C1C=CC(=O)C3(Cc4ccc(O)c(OC)c4)CCCC3CC#CN/C(=N\C)Nc3cc(cc4c3OC#CC3CCC5CC6(CC(CNC)(CC36)O4)CC3(O)OC4C(CO)CCC4CC53)C13CCCC3C2CCCO.

What is the InChIKey of 11-ethyl-46-hydroxy-18-[(4-hydroxy-3-methoxyphenyl)methyl]-43-(hydroxymethyl)-7-(3-hydroxypropyl)-51-(methylaminomethyl)-27-methylimino-31,45,52-trioxa-26,28-diazadodecacyclo[27.25.1.137,48.148,51.02,6.02,14.08,13.018,22.030,53.034,49.038,46.040,44]heptapentaconta-1(55),15,29,53-tetraen-24,32-diyn-17-one?

The InChIKey is FYRVXUTXPWWFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H92N4O9/c1-5-42-14-20-50-51(12-9-28-74)53-13-7-26-68(53)49-33-57(73-64(71-3)72-27-8-11-48-10-6-25-67(48,61(77)23-21-54(68)52(50)30-42)35-43-15-22-58(76)59(31-43)79-4)63-60(34-49)81-66(41-70-2)37-56-44(24-29-80-63)16-18-46-36-65(56,39-66)40-69(78)55(46)32-45-17-19-47(38-75)62(45)82-69/h15,21-23,31,33-34,42,44-48,50-56,62,70,74-76,78H,5-7,9-14,16-20,25-26,28,30,32,35-41H2,1-4H3,(H2,71,72,73).

What are the key properties of 11-ethyl-46-hydroxy-18-[(4-hydroxy-3-methoxyphenyl)methyl]-43-(hydroxymethyl)-7-(3-hydroxypropyl)-51-(methylaminomethyl)-27-methylimino-31,45,52-trioxa-26,28-diazadodecacyclo[27.25.1.137,48.148,51.02,6.02,14.08,13.018,22.030,53.034,49.038,46.040,44]heptapentaconta-1(55),15,29,53-tetraen-24,32-diyn-17-one?

11-ethyl-46-hydroxy-18-[(4-hydroxy-3-methoxyphenyl)methyl]-43-(hydroxymethyl)-7-(3-hydroxypropyl)-51-(methylaminomethyl)-27-methylimino-31,45,52-trioxa-26,28-diazadodecacyclo[27.25.1.137,48.148,51.02,6.02,14.08,13.018,22.030,53.034,49.038,46.040,44]heptapentaconta-1(55),15,29,53-tetraen-24,32-diyn-17-one has a molecular weight of 1121.51 g/mol, XLogP of 10.43, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 11-ethyl-46-hydroxy-18-[(4-hydroxy-3-methoxyphenyl)methyl]-43-(hydroxymethyl)-7-(3-hydroxypropyl)-51-(methylaminomethyl)-27-methylimino-31,45,52-trioxa-26,28-diazadodecacyclo[27.25.1.137,48.148,51.02,6.02,14.08,13.018,22.030,53.034,49.038,46.040,44]heptapentaconta-1(55),15,29,53-tetraen-24,32-diyn-17-one is sourced from PubChem (CID 162839467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).