10-[4-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-2,3,5,6-tetramethylphenyl]-22,23-dimethyl-1,19-di(propan-2-yl)-5,15-dioxa-10-azaoctacyclo[17.6.6.02,18.04,16.06,14.08,12.020,25.026,31]hentriaconta-2,4(16),6(14),7,12,17,20(25),21,23,26,28,30-dodecaene-9,11-dione

C56H50N2O8 — CID 154589805

About 10-[4-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-2,3,5,6-tetramethylphenyl]-22,23-dimethyl-1,19-di(propan-2-yl)-5,15-dioxa-10-azaoctacyclo[17.6.6.02,18.04,16.06,14.08,12.020,25.026,31]hentriaconta-2,4(16),6(14),7,12,17,20(25),21,23,26,28,30-dodecaene-9,11-dione

10-[4-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-2,3,5,6-tetramethylphenyl]-22,23-dimethyl-1,19-di(propan-2-yl)-5,15-dioxa-10-azaoctacyclo[17.6.6.02,18.04,16.06,14.08,12.020,25.026,31]hentriaconta-2,4(16),6(14),7,12,17,20(25),21,23,26,28,30-dodecaene-9,11-dione (PubChem CID 154589805) has the molecular formula C56H50N2O8 and a molecular weight of 879.02 g/mol. Its IUPAC name is 10-[4-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-2,3,5,6-tetramethylphenyl]-22,23-dimethyl-1,19-di(propan-2-yl)-5,15-dioxa-10-azaoctacyclo[17.6.6.02,18.04,16.06,14.08,12.020,25.026,31]hentriaconta-2,4(16),6(14),7,12,17,20(25),21,23,26,28,30-dodecaene-9,11-dione.

Molecular Properties

• Compound Name: 10-[4-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-2,3,5,6-tetramethylphenyl]-22,23-dimethyl-1,19-di(propan-2-yl)-5,15-dioxa-10-azaoctacyclo[17.6.6.02,18.04,16.06,14.08,12.020,25.026,31]hentriaconta-2,4(16),6(14),7,12,17,20(25),21,23,26,28,30-dodecaene-9,11-dione
• PubChem CID: 154589805
• Molecular Formula: C56H50N2O8
• Molecular Weight: 879.02 g/mol
• Exact Mass: 878.36
• IUPAC Name: 10-[4-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-2,3,5,6-tetramethylphenyl]-22,23-dimethyl-1,19-di(propan-2-yl)-5,15-dioxa-10-azaoctacyclo[17.6.6.02,18.04,16.06,14.08,12.020,25.026,31]hentriaconta-2,4(16),6(14),7,12,17,20(25),21,23,26,28,30-dodecaene-9,11-dione
• SMILES: COc1cc2c(cc1OC)C(=O)N(c1c(C)c(C)c(-n3c(=O)c4cc5oc6cc7c(cc6oc5cc4c3=O)C3(C(C)C)c4ccccc4C7(C(C)C)c4cc(C)c(C)cc43)c(C)c1C)C2=O
• InChI: InChI=1S/C56H50N2O8/c1-25(2)55-37-15-13-14-16-38(37)56(26(3)4,40-18-28(6)27(5)17-39(40)55)42-24-48-47(23-41(42)55)65-45-21-35-36(22-46(45)66-48)54(62)58(53(35)61)50-31(9)29(7)49(30(8)32(50)10)57-51(59)33-19-43(63-11)44(64-12)20-34(33)52(57)60/h13-26H,1-12H3
• InChIKey: HWACKVCSVTXMJW-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 121.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.02
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[4-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-2,3,5,6-tetramethylphenyl]-22,23-dimethyl-1,19-di(propan-2-yl)-5,15-dioxa-10-azaoctacyclo[17.6.6.02,18.04,16.06,14.08,12.020,25.026,31]hentriaconta-2,4(16),6(14),7,12,17,20(25),21,23,26,28,30-dodecaene-9,11-dione?

The IUPAC name of 10-[4-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-2,3,5,6-tetramethylphenyl]-22,23-dimethyl-1,19-di(propan-2-yl)-5,15-dioxa-10-azaoctacyclo[17.6.6.02,18.04,16.06,14.08,12.020,25.026,31]hentriaconta-2,4(16),6(14),7,12,17,20(25),21,23,26,28,30-dodecaene-9,11-dione (CID 154589805) is 10-[4-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-2,3,5,6-tetramethylphenyl]-22,23-dimethyl-1,19-di(propan-2-yl)-5,15-dioxa-10-azaoctacyclo[17.6.6.02,18.04,16.06,14.08,12.020,25.026,31]hentriaconta-2,4(16),6(14),7,12,17,20(25),21,23,26,28,30-dodecaene-9,11-dione.

What is the SMILES notation for 10-[4-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-2,3,5,6-tetramethylphenyl]-22,23-dimethyl-1,19-di(propan-2-yl)-5,15-dioxa-10-azaoctacyclo[17.6.6.02,18.04,16.06,14.08,12.020,25.026,31]hentriaconta-2,4(16),6(14),7,12,17,20(25),21,23,26,28,30-dodecaene-9,11-dione?

The canonical SMILES for 10-[4-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-2,3,5,6-tetramethylphenyl]-22,23-dimethyl-1,19-di(propan-2-yl)-5,15-dioxa-10-azaoctacyclo[17.6.6.02,18.04,16.06,14.08,12.020,25.026,31]hentriaconta-2,4(16),6(14),7,12,17,20(25),21,23,26,28,30-dodecaene-9,11-dione is COc1cc2c(cc1OC)C(=O)N(c1c(C)c(C)c(-n3c(=O)c4cc5oc6cc7c(cc6oc5cc4c3=O)C3(C(C)C)c4ccccc4C7(C(C)C)c4cc(C)c(C)cc43)c(C)c1C)C2=O.

What is the InChIKey of 10-[4-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-2,3,5,6-tetramethylphenyl]-22,23-dimethyl-1,19-di(propan-2-yl)-5,15-dioxa-10-azaoctacyclo[17.6.6.02,18.04,16.06,14.08,12.020,25.026,31]hentriaconta-2,4(16),6(14),7,12,17,20(25),21,23,26,28,30-dodecaene-9,11-dione?

The InChIKey is HWACKVCSVTXMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H50N2O8/c1-25(2)55-37-15-13-14-16-38(37)56(26(3)4,40-18-28(6)27(5)17-39(40)55)42-24-48-47(23-41(42)55)65-45-21-35-36(22-46(45)66-48)54(62)58(53(35)61)50-31(9)29(7)49(30(8)32(50)10)57-51(59)33-19-43(63-11)44(64-12)20-34(33)52(57)60/h13-26H,1-12H3.

What are the key properties of 10-[4-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-2,3,5,6-tetramethylphenyl]-22,23-dimethyl-1,19-di(propan-2-yl)-5,15-dioxa-10-azaoctacyclo[17.6.6.02,18.04,16.06,14.08,12.020,25.026,31]hentriaconta-2,4(16),6(14),7,12,17,20(25),21,23,26,28,30-dodecaene-9,11-dione?

10-[4-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-2,3,5,6-tetramethylphenyl]-22,23-dimethyl-1,19-di(propan-2-yl)-5,15-dioxa-10-azaoctacyclo[17.6.6.02,18.04,16.06,14.08,12.020,25.026,31]hentriaconta-2,4(16),6(14),7,12,17,20(25),21,23,26,28,30-dodecaene-9,11-dione has a molecular weight of 879.02 g/mol, XLogP of 11.12, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-2,3,5,6-tetramethylphenyl]-22,23-dimethyl-1,19-di(propan-2-yl)-5,15-dioxa-10-azaoctacyclo[17.6.6.02,18.04,16.06,14.08,12.020,25.026,31]hentriaconta-2,4(16),6(14),7,12,17,20(25),21,23,26,28,30-dodecaene-9,11-dione is sourced from PubChem (CID 154589805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).