11,26-bis(8-hydroxyoctoxy)-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(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone

C66H94N2O8 — CID 118699465

About 11,26-bis(8-hydroxyoctoxy)-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(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone

11,26-bis(8-hydroxyoctoxy)-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(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone (PubChem CID 118699465) has the molecular formula C66H94N2O8 and a molecular weight of 1043.48 g/mol. Its IUPAC name is 11,26-bis(8-hydroxyoctoxy)-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(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 11,26-bis(8-hydroxyoctoxy)-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(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone
• PubChem CID: 118699465
• Molecular Formula: C66H94N2O8
• Molecular Weight: 1043.48 g/mol
• Exact Mass: 1042.70
• IUPAC Name: 11,26-bis(8-hydroxyoctoxy)-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(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone
• SMILES: CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4c(OCCCCCCCCO)cc5c6c(cc(OCCCCCCCCO)c(c7ccc(c2c37)C1=O)c64)C(=O)N(C(CCCCCC)CCCCCC)C5=O
• InChI: InChI=1S/C66H94N2O8/c1-5-9-13-25-33-47(34-26-14-10-6-2)67-63(71)51-39-37-49-57-50(38-40-52(58(51)57)64(67)72)61-56(76-44-32-24-20-18-22-30-42-70)46-54-59-53(45-55(60(49)62(59)61)75-43-31-23-19-17-21-29-41-69)65(73)68(66(54)74)48(35-27-15-11-7-3)36-28-16-12-8-4/h37-40,45-48,69-70H,5-36,41-44H2,1-4H3
• InChIKey: RDLJTYCYJONDQS-UHFFFAOYSA-N
• XLogP: 16.97
• TPSA: 133.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1043.48
LogP ≤ 5	16.97
H-Bond Donors ≤ 5	2
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 11,26-bis(8-hydroxyoctoxy)-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(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone?

The IUPAC name of 11,26-bis(8-hydroxyoctoxy)-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(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone (CID 118699465) is 11,26-bis(8-hydroxyoctoxy)-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(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 11,26-bis(8-hydroxyoctoxy)-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(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone?

The canonical SMILES for 11,26-bis(8-hydroxyoctoxy)-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(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone is CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4c(OCCCCCCCCO)cc5c6c(cc(OCCCCCCCCO)c(c7ccc(c2c37)C1=O)c64)C(=O)N(C(CCCCCC)CCCCCC)C5=O.

What is the InChIKey of 11,26-bis(8-hydroxyoctoxy)-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(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone?

The InChIKey is RDLJTYCYJONDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H94N2O8/c1-5-9-13-25-33-47(34-26-14-10-6-2)67-63(71)51-39-37-49-57-50(38-40-52(58(51)57)64(67)72)61-56(76-44-32-24-20-18-22-30-42-70)46-54-59-53(45-55(60(49)62(59)61)75-43-31-23-19-17-21-29-41-69)65(73)68(66(54)74)48(35-27-15-11-7-3)36-28-16-12-8-4/h37-40,45-48,69-70H,5-36,41-44H2,1-4H3.

What are the key properties of 11,26-bis(8-hydroxyoctoxy)-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(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone?

11,26-bis(8-hydroxyoctoxy)-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(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone has a molecular weight of 1043.48 g/mol, XLogP of 16.97, 40 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11,26-bis(8-hydroxyoctoxy)-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(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 118699465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).