11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C56H74N2O8 — CID 118699469

About 11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 118699469) has the molecular formula C56H74N2O8 and a molecular weight of 903.21 g/mol. Its IUPAC name is 11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
• PubChem CID: 118699469
• Molecular Formula: C56H74N2O8
• Molecular Weight: 903.21 g/mol
• Exact Mass: 902.54
• IUPAC Name: 11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
• SMILES: CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c6c(cc(OCCOCCOCCO)c(c7ccc(c2c37)C1=O)c64)C(=O)N(C(CCCCCC)CCCCCC)C5=O
• InChI: InChI=1S/C56H74N2O8/c1-5-9-13-17-21-38(22-18-14-10-6-2)57-53(60)43-28-25-40-41-26-29-45-50-46(56(63)58(55(45)62)39(23-19-15-11-7-3)24-20-16-12-8-4)37-47(66-36-35-65-34-33-64-32-31-59)51(52(41)50)42-27-30-44(54(57)61)49(43)48(40)42/h25-30,37-39,59H,5-24,31-36H2,1-4H3
• InChIKey: RTAXYABXMJZBNH-UHFFFAOYSA-N
• XLogP: 12.95
• TPSA: 122.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 31
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.21
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The IUPAC name of 11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 118699469) is 11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The canonical SMILES for 11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c6c(cc(OCCOCCOCCO)c(c7ccc(c2c37)C1=O)c64)C(=O)N(C(CCCCCC)CCCCCC)C5=O.

What is the InChIKey of 11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The InChIKey is RTAXYABXMJZBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H74N2O8/c1-5-9-13-17-21-38(22-18-14-10-6-2)57-53(60)43-28-25-40-41-26-29-45-50-46(56(63)58(55(45)62)39(23-19-15-11-7-3)24-20-16-12-8-4)37-47(66-36-35-65-34-33-64-32-31-59)51(52(41)50)42-27-30-44(54(57)61)49(43)48(40)42/h25-30,37-39,59H,5-24,31-36H2,1-4H3.

What are the key properties of 11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 903.21 g/mol, XLogP of 12.95, 31 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 118699469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).