7-tridecan-7-yl-7,18,19,21,22-pentazaoctacyclo[14.10.2.22,5.03,12.04,9.013,27.017,22.024,28]triaconta-1(26),2(30),3(12),4(9),5(29),10,13(27),14,16(28),17,24-undecaene-6,8,20,23-tetrone

C38H37N5O4 — CID 46849649

About 7-tridecan-7-yl-7,18,19,21,22-pentazaoctacyclo[14.10.2.22,5.03,12.04,9.013,27.017,22.024,28]triaconta-1(26),2(30),3(12),4(9),5(29),10,13(27),14,16(28),17,24-undecaene-6,8,20,23-tetrone

7-tridecan-7-yl-7,18,19,21,22-pentazaoctacyclo[14.10.2.22,5.03,12.04,9.013,27.017,22.024,28]triaconta-1(26),2(30),3(12),4(9),5(29),10,13(27),14,16(28),17,24-undecaene-6,8,20,23-tetrone (PubChem CID 46849649) has the molecular formula C38H37N5O4 and a molecular weight of 627.75 g/mol. Its IUPAC name is 7-tridecan-7-yl-7,18,19,21,22-pentazaoctacyclo[14.10.2.22,5.03,12.04,9.013,27.017,22.024,28]triaconta-1(26),2(30),3(12),4(9),5(29),10,13(27),14,16(28),17,24-undecaene-6,8,20,23-tetrone.

Molecular Properties

• Compound Name: 7-tridecan-7-yl-7,18,19,21,22-pentazaoctacyclo[14.10.2.22,5.03,12.04,9.013,27.017,22.024,28]triaconta-1(26),2(30),3(12),4(9),5(29),10,13(27),14,16(28),17,24-undecaene-6,8,20,23-tetrone
• PubChem CID: 46849649
• Molecular Formula: C38H37N5O4
• Molecular Weight: 627.75 g/mol
• Exact Mass: 627.28
• IUPAC Name: 7-tridecan-7-yl-7,18,19,21,22-pentazaoctacyclo[14.10.2.22,5.03,12.04,9.013,27.017,22.024,28]triaconta-1(26),2(30),3(12),4(9),5(29),10,13(27),14,16(28),17,24-undecaene-6,8,20,23-tetrone
• SMILES: CCCCCCC(CCCCCC)n1c(=O)c2ccc3c4ccc5c(=O)n6[nH]c(=O)[nH]nc6c6ccc(c7ccc(c1=O)c2c37)c4c56
• InChI: InChI=1S/C38H37N5O4/c1-3-5-7-9-11-21(12-10-8-6-4-2)42-35(44)27-18-14-24-22-13-17-26-32-29(37(46)43-34(26)39-40-38(47)41-43)20-16-23(30(22)32)25-15-19-28(36(42)45)33(27)31(24)25/h13-21H,3-12H2,1-2H3,(H2,40,41,47)
• InChIKey: UOEGDJVPPCPNLO-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 122.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.75
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 7-tridecan-7-yl-7,18,19,21,22-pentazaoctacyclo[14.10.2.22,5.03,12.04,9.013,27.017,22.024,28]triaconta-1(26),2(30),3(12),4(9),5(29),10,13(27),14,16(28),17,24-undecaene-6,8,20,23-tetrone?

The IUPAC name of 7-tridecan-7-yl-7,18,19,21,22-pentazaoctacyclo[14.10.2.22,5.03,12.04,9.013,27.017,22.024,28]triaconta-1(26),2(30),3(12),4(9),5(29),10,13(27),14,16(28),17,24-undecaene-6,8,20,23-tetrone (CID 46849649) is 7-tridecan-7-yl-7,18,19,21,22-pentazaoctacyclo[14.10.2.22,5.03,12.04,9.013,27.017,22.024,28]triaconta-1(26),2(30),3(12),4(9),5(29),10,13(27),14,16(28),17,24-undecaene-6,8,20,23-tetrone.

What is the SMILES notation for 7-tridecan-7-yl-7,18,19,21,22-pentazaoctacyclo[14.10.2.22,5.03,12.04,9.013,27.017,22.024,28]triaconta-1(26),2(30),3(12),4(9),5(29),10,13(27),14,16(28),17,24-undecaene-6,8,20,23-tetrone?

The canonical SMILES for 7-tridecan-7-yl-7,18,19,21,22-pentazaoctacyclo[14.10.2.22,5.03,12.04,9.013,27.017,22.024,28]triaconta-1(26),2(30),3(12),4(9),5(29),10,13(27),14,16(28),17,24-undecaene-6,8,20,23-tetrone is CCCCCCC(CCCCCC)n1c(=O)c2ccc3c4ccc5c(=O)n6[nH]c(=O)[nH]nc6c6ccc(c7ccc(c1=O)c2c37)c4c56.

What is the InChIKey of 7-tridecan-7-yl-7,18,19,21,22-pentazaoctacyclo[14.10.2.22,5.03,12.04,9.013,27.017,22.024,28]triaconta-1(26),2(30),3(12),4(9),5(29),10,13(27),14,16(28),17,24-undecaene-6,8,20,23-tetrone?

The InChIKey is UOEGDJVPPCPNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N5O4/c1-3-5-7-9-11-21(12-10-8-6-4-2)42-35(44)27-18-14-24-22-13-17-26-32-29(37(46)43-34(26)39-40-38(47)41-43)20-16-23(30(22)32)25-15-19-28(36(42)45)33(27)31(24)25/h13-21H,3-12H2,1-2H3,(H2,40,41,47).

What are the key properties of 7-tridecan-7-yl-7,18,19,21,22-pentazaoctacyclo[14.10.2.22,5.03,12.04,9.013,27.017,22.024,28]triaconta-1(26),2(30),3(12),4(9),5(29),10,13(27),14,16(28),17,24-undecaene-6,8,20,23-tetrone?

7-tridecan-7-yl-7,18,19,21,22-pentazaoctacyclo[14.10.2.22,5.03,12.04,9.013,27.017,22.024,28]triaconta-1(26),2(30),3(12),4(9),5(29),10,13(27),14,16(28),17,24-undecaene-6,8,20,23-tetrone has a molecular weight of 627.75 g/mol, XLogP of 7.51, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tridecan-7-yl-7,18,19,21,22-pentazaoctacyclo[14.10.2.22,5.03,12.04,9.013,27.017,22.024,28]triaconta-1(26),2(30),3(12),4(9),5(29),10,13(27),14,16(28),17,24-undecaene-6,8,20,23-tetrone is sourced from PubChem (CID 46849649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).