11-decoxy-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

C60H82N2O5 — CID 118699608

About 11-decoxy-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-decoxy-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 118699608) has the molecular formula C60H82N2O5 and a molecular weight of 911.32 g/mol. Its IUPAC name is 11-decoxy-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-decoxy-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: 118699608
• Molecular Formula: C60H82N2O5
• Molecular Weight: 911.32 g/mol
• Exact Mass: 910.62
• IUPAC Name: 11-decoxy-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: CCCCCCCCCCOc1cc2c3c(ccc4c5ccc6c7c(ccc(c1c34)c75)C(=O)N(C(CCCCCC)CCCCCC)C6=O)C(=O)N(C(CCCCCC)CCCCCC)C2=O
• InChI: InChI=1S/C60H82N2O5/c1-6-11-16-21-22-23-24-29-40-67-51-41-50-54-49(59(65)62(60(50)66)43(32-27-19-14-9-4)33-28-20-15-10-5)38-35-45-44-34-37-47-53-48(39-36-46(52(44)53)55(51)56(45)54)58(64)61(57(47)63)42(30-25-17-12-7-2)31-26-18-13-8-3/h34-39,41-43H,6-33,40H2,1-5H3
• InChIKey: PJTZQOUBMUYIGR-UHFFFAOYSA-N
• XLogP: 17.07
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 32
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.32
LogP ≤ 5	17.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-decoxy-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-decoxy-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 118699608) is 11-decoxy-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-decoxy-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-decoxy-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 CCCCCCCCCCOc1cc2c3c(ccc4c5ccc6c7c(ccc(c1c34)c75)C(=O)N(C(CCCCCC)CCCCCC)C6=O)C(=O)N(C(CCCCCC)CCCCCC)C2=O.

What is the InChIKey of 11-decoxy-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 PJTZQOUBMUYIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H82N2O5/c1-6-11-16-21-22-23-24-29-40-67-51-41-50-54-49(59(65)62(60(50)66)43(32-27-19-14-9-4)33-28-20-15-10-5)38-35-45-44-34-37-47-53-48(39-36-46(52(44)53)55(51)56(45)54)58(64)61(57(47)63)42(30-25-17-12-7-2)31-26-18-13-8-3/h34-39,41-43H,6-33,40H2,1-5H3.

What are the key properties of 11-decoxy-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-decoxy-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 911.32 g/mol, XLogP of 17.07, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-decoxy-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 118699608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).