22-oxa-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.010,18.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,6,8(41),11,13,15,17,19,24,26,28,30,32,36(40),37-octadecaene-9,35-dione

C36H14N4O3 — CID 89336942

About 22-oxa-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.010,18.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,6,8(41),11,13,15,17,19,24,26,28,30,32,36(40),37-octadecaene-9,35-dione

22-oxa-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.010,18.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,6,8(41),11,13,15,17,19,24,26,28,30,32,36(40),37-octadecaene-9,35-dione (PubChem CID 89336942) has the molecular formula C36H14N4O3 and a molecular weight of 550.53 g/mol. Its IUPAC name is 22-oxa-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.010,18.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,6,8(41),11,13,15,17,19,24,26,28,30,32,36(40),37-octadecaene-9,35-dione.

Molecular Properties

• Compound Name: 22-oxa-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.010,18.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,6,8(41),11,13,15,17,19,24,26,28,30,32,36(40),37-octadecaene-9,35-dione
• PubChem CID: 89336942
• Molecular Formula: C36H14N4O3
• Molecular Weight: 550.53 g/mol
• Exact Mass: 550.11
• IUPAC Name: 22-oxa-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.010,18.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,6,8(41),11,13,15,17,19,24,26,28,30,32,36(40),37-octadecaene-9,35-dione
• SMILES: O=c1c2ccc3c4ccc5c(=O)n6c7ccccc7nc6c6cc7oc8cc(c2c3c8c7c4c56)c2nc3ccccc3n12
• InChI: InChI=1S/C36H14N4O3/c41-35-17-11-9-15-16-10-12-18-28-20(34-38-22-6-2-4-8-24(22)40(34)36(18)42)14-26-32(30(16)28)31-25(43-26)13-19(27(17)29(15)31)33-37-21-5-1-3-7-23(21)39(33)35/h1-14H
• InChIKey: QJMJOPIUACDRRS-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 81.88 Ų
• H-Bond Acceptors: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.53
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 22-oxa-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.010,18.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,6,8(41),11,13,15,17,19,24,26,28,30,32,36(40),37-octadecaene-9,35-dione?

The IUPAC name of 22-oxa-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.010,18.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,6,8(41),11,13,15,17,19,24,26,28,30,32,36(40),37-octadecaene-9,35-dione (CID 89336942) is 22-oxa-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.010,18.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,6,8(41),11,13,15,17,19,24,26,28,30,32,36(40),37-octadecaene-9,35-dione.

What is the SMILES notation for 22-oxa-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.010,18.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,6,8(41),11,13,15,17,19,24,26,28,30,32,36(40),37-octadecaene-9,35-dione?

The canonical SMILES for 22-oxa-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.010,18.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,6,8(41),11,13,15,17,19,24,26,28,30,32,36(40),37-octadecaene-9,35-dione is O=c1c2ccc3c4ccc5c(=O)n6c7ccccc7nc6c6cc7oc8cc(c2c3c8c7c4c56)c2nc3ccccc3n12.

What is the InChIKey of 22-oxa-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.010,18.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,6,8(41),11,13,15,17,19,24,26,28,30,32,36(40),37-octadecaene-9,35-dione?

The InChIKey is QJMJOPIUACDRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H14N4O3/c41-35-17-11-9-15-16-10-12-18-28-20(34-38-22-6-2-4-8-24(22)40(34)36(18)42)14-26-32(30(16)28)31-25(43-26)13-19(27(17)29(15)31)33-37-21-5-1-3-7-23(21)39(33)35/h1-14H.

What are the key properties of 22-oxa-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.010,18.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,6,8(41),11,13,15,17,19,24,26,28,30,32,36(40),37-octadecaene-9,35-dione?

22-oxa-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.010,18.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,6,8(41),11,13,15,17,19,24,26,28,30,32,36(40),37-octadecaene-9,35-dione has a molecular weight of 550.53 g/mol, XLogP of 7.43, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 22-oxa-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.010,18.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,6,8(41),11,13,15,17,19,24,26,28,30,32,36(40),37-octadecaene-9,35-dione is sourced from PubChem (CID 89336942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).