diethyl 10,21-di(nonan-5-yl)-9,11,20,22-tetraoxo-10,21-diazaoctacyclo[17.7.1.14,8.02,17.03,14.05,26.023,27.012,28]octacosa-1,3,5(26),6,8(28),12,14,16,18,23(27),24-undecaene-15,16-dicarboxylate

C50H54N2O8 — CID 10557350

About diethyl 10,21-di(nonan-5-yl)-9,11,20,22-tetraoxo-10,21-diazaoctacyclo[17.7.1.14,8.02,17.03,14.05,26.023,27.012,28]octacosa-1,3,5(26),6,8(28),12,14,16,18,23(27),24-undecaene-15,16-dicarboxylate

diethyl 10,21-di(nonan-5-yl)-9,11,20,22-tetraoxo-10,21-diazaoctacyclo[17.7.1.14,8.02,17.03,14.05,26.023,27.012,28]octacosa-1,3,5(26),6,8(28),12,14,16,18,23(27),24-undecaene-15,16-dicarboxylate (PubChem CID 10557350) has the molecular formula C50H54N2O8 and a molecular weight of 810.99 g/mol. Its IUPAC name is diethyl 10,21-di(nonan-5-yl)-9,11,20,22-tetraoxo-10,21-diazaoctacyclo[17.7.1.14,8.02,17.03,14.05,26.023,27.012,28]octacosa-1,3,5(26),6,8(28),12,14,16,18,23(27),24-undecaene-15,16-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 10,21-di(nonan-5-yl)-9,11,20,22-tetraoxo-10,21-diazaoctacyclo[17.7.1.14,8.02,17.03,14.05,26.023,27.012,28]octacosa-1,3,5(26),6,8(28),12,14,16,18,23(27),24-undecaene-15,16-dicarboxylate
• PubChem CID: 10557350
• Molecular Formula: C50H54N2O8
• Molecular Weight: 810.99 g/mol
• Exact Mass: 810.39
• IUPAC Name: diethyl 10,21-di(nonan-5-yl)-9,11,20,22-tetraoxo-10,21-diazaoctacyclo[17.7.1.14,8.02,17.03,14.05,26.023,27.012,28]octacosa-1,3,5(26),6,8(28),12,14,16,18,23(27),24-undecaene-15,16-dicarboxylate
• SMILES: CCCCC(CCCC)n1c(=O)c2ccc3c4ccc5c(=O)n(C(CCCC)CCCC)c(=O)c6cc7c(C(=O)OCC)c(C(=O)OCC)c8cc(c1=O)c2c3c8c7c4c56
• InChI: InChI=1S/C50H54N2O8/c1-7-13-17-27(18-14-8-2)51-45(53)31-23-21-29-30-22-24-32-38-36(48(56)52(46(32)54)28(19-15-9-3)20-16-10-4)26-34-42(40(30)38)41-33(25-35(47(51)55)37(31)39(29)41)43(49(57)59-11-5)44(34)50(58)60-12-6/h21-28H,7-20H2,1-6H3
• InChIKey: MTBHWSYNXBUPMD-UHFFFAOYSA-N
• XLogP: 10.75
• TPSA: 130.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.99
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 diethyl 10,21-di(nonan-5-yl)-9,11,20,22-tetraoxo-10,21-diazaoctacyclo[17.7.1.14,8.02,17.03,14.05,26.023,27.012,28]octacosa-1,3,5(26),6,8(28),12,14,16,18,23(27),24-undecaene-15,16-dicarboxylate?

The IUPAC name of diethyl 10,21-di(nonan-5-yl)-9,11,20,22-tetraoxo-10,21-diazaoctacyclo[17.7.1.14,8.02,17.03,14.05,26.023,27.012,28]octacosa-1,3,5(26),6,8(28),12,14,16,18,23(27),24-undecaene-15,16-dicarboxylate (CID 10557350) is diethyl 10,21-di(nonan-5-yl)-9,11,20,22-tetraoxo-10,21-diazaoctacyclo[17.7.1.14,8.02,17.03,14.05,26.023,27.012,28]octacosa-1,3,5(26),6,8(28),12,14,16,18,23(27),24-undecaene-15,16-dicarboxylate.

What is the SMILES notation for diethyl 10,21-di(nonan-5-yl)-9,11,20,22-tetraoxo-10,21-diazaoctacyclo[17.7.1.14,8.02,17.03,14.05,26.023,27.012,28]octacosa-1,3,5(26),6,8(28),12,14,16,18,23(27),24-undecaene-15,16-dicarboxylate?

The canonical SMILES for diethyl 10,21-di(nonan-5-yl)-9,11,20,22-tetraoxo-10,21-diazaoctacyclo[17.7.1.14,8.02,17.03,14.05,26.023,27.012,28]octacosa-1,3,5(26),6,8(28),12,14,16,18,23(27),24-undecaene-15,16-dicarboxylate is CCCCC(CCCC)n1c(=O)c2ccc3c4ccc5c(=O)n(C(CCCC)CCCC)c(=O)c6cc7c(C(=O)OCC)c(C(=O)OCC)c8cc(c1=O)c2c3c8c7c4c56.

What is the InChIKey of diethyl 10,21-di(nonan-5-yl)-9,11,20,22-tetraoxo-10,21-diazaoctacyclo[17.7.1.14,8.02,17.03,14.05,26.023,27.012,28]octacosa-1,3,5(26),6,8(28),12,14,16,18,23(27),24-undecaene-15,16-dicarboxylate?

The InChIKey is MTBHWSYNXBUPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54N2O8/c1-7-13-17-27(18-14-8-2)51-45(53)31-23-21-29-30-22-24-32-38-36(48(56)52(46(32)54)28(19-15-9-3)20-16-10-4)26-34-42(40(30)38)41-33(25-35(47(51)55)37(31)39(29)41)43(49(57)59-11-5)44(34)50(58)60-12-6/h21-28H,7-20H2,1-6H3.

What are the key properties of diethyl 10,21-di(nonan-5-yl)-9,11,20,22-tetraoxo-10,21-diazaoctacyclo[17.7.1.14,8.02,17.03,14.05,26.023,27.012,28]octacosa-1,3,5(26),6,8(28),12,14,16,18,23(27),24-undecaene-15,16-dicarboxylate?

diethyl 10,21-di(nonan-5-yl)-9,11,20,22-tetraoxo-10,21-diazaoctacyclo[17.7.1.14,8.02,17.03,14.05,26.023,27.012,28]octacosa-1,3,5(26),6,8(28),12,14,16,18,23(27),24-undecaene-15,16-dicarboxylate has a molecular weight of 810.99 g/mol, XLogP of 10.75, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 10,21-di(nonan-5-yl)-9,11,20,22-tetraoxo-10,21-diazaoctacyclo[17.7.1.14,8.02,17.03,14.05,26.023,27.012,28]octacosa-1,3,5(26),6,8(28),12,14,16,18,23(27),24-undecaene-15,16-dicarboxylate is sourced from PubChem (CID 10557350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).