5,5,7,7,17,17,19,19,31,31,32,33,33-tridecamethyl-12-azaundecacyclo[21.17.1.124,32.02,11.04,9.012,41.013,22.015,20.025,30.034,39.040,42]dotetraconta-1(40),2,4(9),10,13,15(20),21,23(41),24(42),25,27,29,34,36,38-pentadecaene-8,16-dione

C54H55NO2 — CID 164528325

About 5,5,7,7,17,17,19,19,31,31,32,33,33-tridecamethyl-12-azaundecacyclo[21.17.1.124,32.02,11.04,9.012,41.013,22.015,20.025,30.034,39.040,42]dotetraconta-1(40),2,4(9),10,13,15(20),21,23(41),24(42),25,27,29,34,36,38-pentadecaene-8,16-dione

5,5,7,7,17,17,19,19,31,31,32,33,33-tridecamethyl-12-azaundecacyclo[21.17.1.124,32.02,11.04,9.012,41.013,22.015,20.025,30.034,39.040,42]dotetraconta-1(40),2,4(9),10,13,15(20),21,23(41),24(42),25,27,29,34,36,38-pentadecaene-8,16-dione (PubChem CID 164528325) has the molecular formula C54H55NO2 and a molecular weight of 750.04 g/mol. Its IUPAC name is 5,5,7,7,17,17,19,19,31,31,32,33,33-tridecamethyl-12-azaundecacyclo[21.17.1.124,32.02,11.04,9.012,41.013,22.015,20.025,30.034,39.040,42]dotetraconta-1(40),2,4(9),10,13,15(20),21,23(41),24(42),25,27,29,34,36,38-pentadecaene-8,16-dione.

Molecular Properties

• Compound Name: 5,5,7,7,17,17,19,19,31,31,32,33,33-tridecamethyl-12-azaundecacyclo[21.17.1.124,32.02,11.04,9.012,41.013,22.015,20.025,30.034,39.040,42]dotetraconta-1(40),2,4(9),10,13,15(20),21,23(41),24(42),25,27,29,34,36,38-pentadecaene-8,16-dione
• PubChem CID: 164528325
• Molecular Formula: C54H55NO2
• Molecular Weight: 750.04 g/mol
• Exact Mass: 749.42
• IUPAC Name: 5,5,7,7,17,17,19,19,31,31,32,33,33-tridecamethyl-12-azaundecacyclo[21.17.1.124,32.02,11.04,9.012,41.013,22.015,20.025,30.034,39.040,42]dotetraconta-1(40),2,4(9),10,13,15(20),21,23(41),24(42),25,27,29,34,36,38-pentadecaene-8,16-dione
• SMILES: CC1(C)CC(C)(C)c2cc3c4c5c6c(c7c8cc9c(cc8n(c3cc2C1=O)c47)C(=O)C(C)(C)CC9(C)C)-c1ccccc1C(C)(C)C6(C)C(C)(C)c1ccccc1-5
• InChI: InChI=1S/C54H55NO2/c1-48(2)26-50(5,6)46(56)30-24-38-32(22-36(30)48)42-40-28-18-14-16-20-34(28)52(9,10)54(13)44(40)41(29-19-15-17-21-35(29)53(54,11)12)43-33-23-37-31(25-39(33)55(38)45(42)43)47(57)51(7,8)27-49(37,3)4/h14-25H,26-27H2,1-13H3
• InChIKey: NPSSYNLHNAIJNM-UHFFFAOYSA-N
• XLogP: 13.79
• TPSA: 38.55 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.04
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5,5,7,7,17,17,19,19,31,31,32,33,33-tridecamethyl-12-azaundecacyclo[21.17.1.124,32.02,11.04,9.012,41.013,22.015,20.025,30.034,39.040,42]dotetraconta-1(40),2,4(9),10,13,15(20),21,23(41),24(42),25,27,29,34,36,38-pentadecaene-8,16-dione?

The IUPAC name of 5,5,7,7,17,17,19,19,31,31,32,33,33-tridecamethyl-12-azaundecacyclo[21.17.1.124,32.02,11.04,9.012,41.013,22.015,20.025,30.034,39.040,42]dotetraconta-1(40),2,4(9),10,13,15(20),21,23(41),24(42),25,27,29,34,36,38-pentadecaene-8,16-dione (CID 164528325) is 5,5,7,7,17,17,19,19,31,31,32,33,33-tridecamethyl-12-azaundecacyclo[21.17.1.124,32.02,11.04,9.012,41.013,22.015,20.025,30.034,39.040,42]dotetraconta-1(40),2,4(9),10,13,15(20),21,23(41),24(42),25,27,29,34,36,38-pentadecaene-8,16-dione.

What is the SMILES notation for 5,5,7,7,17,17,19,19,31,31,32,33,33-tridecamethyl-12-azaundecacyclo[21.17.1.124,32.02,11.04,9.012,41.013,22.015,20.025,30.034,39.040,42]dotetraconta-1(40),2,4(9),10,13,15(20),21,23(41),24(42),25,27,29,34,36,38-pentadecaene-8,16-dione?

The canonical SMILES for 5,5,7,7,17,17,19,19,31,31,32,33,33-tridecamethyl-12-azaundecacyclo[21.17.1.124,32.02,11.04,9.012,41.013,22.015,20.025,30.034,39.040,42]dotetraconta-1(40),2,4(9),10,13,15(20),21,23(41),24(42),25,27,29,34,36,38-pentadecaene-8,16-dione is CC1(C)CC(C)(C)c2cc3c4c5c6c(c7c8cc9c(cc8n(c3cc2C1=O)c47)C(=O)C(C)(C)CC9(C)C)-c1ccccc1C(C)(C)C6(C)C(C)(C)c1ccccc1-5.

What is the InChIKey of 5,5,7,7,17,17,19,19,31,31,32,33,33-tridecamethyl-12-azaundecacyclo[21.17.1.124,32.02,11.04,9.012,41.013,22.015,20.025,30.034,39.040,42]dotetraconta-1(40),2,4(9),10,13,15(20),21,23(41),24(42),25,27,29,34,36,38-pentadecaene-8,16-dione?

The InChIKey is NPSSYNLHNAIJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H55NO2/c1-48(2)26-50(5,6)46(56)30-24-38-32(22-36(30)48)42-40-28-18-14-16-20-34(28)52(9,10)54(13)44(40)41(29-19-15-17-21-35(29)53(54,11)12)43-33-23-37-31(25-39(33)55(38)45(42)43)47(57)51(7,8)27-49(37,3)4/h14-25H,26-27H2,1-13H3.

What are the key properties of 5,5,7,7,17,17,19,19,31,31,32,33,33-tridecamethyl-12-azaundecacyclo[21.17.1.124,32.02,11.04,9.012,41.013,22.015,20.025,30.034,39.040,42]dotetraconta-1(40),2,4(9),10,13,15(20),21,23(41),24(42),25,27,29,34,36,38-pentadecaene-8,16-dione?

5,5,7,7,17,17,19,19,31,31,32,33,33-tridecamethyl-12-azaundecacyclo[21.17.1.124,32.02,11.04,9.012,41.013,22.015,20.025,30.034,39.040,42]dotetraconta-1(40),2,4(9),10,13,15(20),21,23(41),24(42),25,27,29,34,36,38-pentadecaene-8,16-dione has a molecular weight of 750.04 g/mol, XLogP of 13.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,7,7,17,17,19,19,31,31,32,33,33-tridecamethyl-12-azaundecacyclo[21.17.1.124,32.02,11.04,9.012,41.013,22.015,20.025,30.034,39.040,42]dotetraconta-1(40),2,4(9),10,13,15(20),21,23(41),24(42),25,27,29,34,36,38-pentadecaene-8,16-dione is sourced from PubChem (CID 164528325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).