20,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.019,27.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19(27),21,23,25,28-tetradecaene;21,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene;26,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19(27),20,22,24,28-tetradecaene;27,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21,23,25,28-tetradecaene;28,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),22,24,26-tetradecaene

C130H65N15O10 — CID 163779379

About 20,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.019,27.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19(27),21,23,25,28-tetradecaene;21,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene;26,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19(27),20,22,24,28-tetradecaene;27,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21,23,25,28-tetradecaene;28,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),22,24,26-tetradecaene

20,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.019,27.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19(27),21,23,25,28-tetradecaene;21,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene;26,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19(27),20,22,24,28-tetradecaene;27,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21,23,25,28-tetradecaene;28,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),22,24,26-tetradecaene (PubChem CID 163779379) has the molecular formula C130H65N15O10 and a molecular weight of 1997.04 g/mol. Its IUPAC name is 20,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.019,27.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19(27),21,23,25,28-tetradecaene;21,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene;26,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19(27),20,22,24,28-tetradecaene;27,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21,23,25,28-tetradecaene;28,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),22,24,26-tetradecaene.

Molecular Properties

• Compound Name: 20,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.019,27.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19(27),21,23,25,28-tetradecaene;21,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene;26,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19(27),20,22,24,28-tetradecaene;27,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21,23,25,28-tetradecaene;28,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),22,24,26-tetradecaene
• PubChem CID: 163779379
• Molecular Formula: C130H65N15O10
• Molecular Weight: 1997.04 g/mol
• Exact Mass: 1995.50
• IUPAC Name: 20,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.019,27.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19(27),21,23,25,28-tetradecaene;21,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene;26,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19(27),20,22,24,28-tetradecaene;27,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21,23,25,28-tetradecaene;28,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),22,24,26-tetradecaene
• SMILES: c1ccc2c(c1)oc1c2ccc2c3ccc4c(c5ncccc5c5nccn45)c3oc21.c1ccc2c(c1)oc1c2ccc2oc3c(ccc4c3c3ncccc3c3nccn43)c21.c1ccc2c(c1)oc1cc3c(cc12)oc1c3ccc2c1c1ncccc1c1nccn21.c1ccc2c(c1)oc1cc3oc4c(ccc5c4c4ncccc4c4nccn54)c3cc12.c1ccc2c(c1)oc1ccc3oc4c(ccc5c4c4ncccc4c4nccn54)c3c12
• InChI: InChI=1S/5C26H13N3O2/c1-2-6-19-14(4-1)15-8-10-20-21(24(15)30-19)16-7-9-18-22(25(16)31-20)23-17(5-3-11-27-23)26-28-12-13-29(18)26;1-2-6-18-14(4-1)21-19(30-18)9-10-20-22(21)15-7-8-17-23(25(15)31-20)24-16(5-3-11-27-24)26-28-12-13-29(17)26;1-2-6-20-14(4-1)15-7-8-17-16-9-10-19-21(23(16)31-25(17)24(15)30-20)22-18(5-3-11-27-22)26-28-12-13-29(19)26;1-2-6-20-14(4-1)17-12-22-18(13-21(17)30-20)15-7-8-19-23(25(15)31-22)24-16(5-3-9-27-24)26-28-10-11-29(19)26;1-2-6-20-14(4-1)17-12-18-15-7-8-19-23(25(15)31-22(18)13-21(17)30-20)24-16(5-3-9-27-24)26-28-10-11-29(19)26/h5*1-13H
• InChIKey: MNIHBKRCHZRMND-UHFFFAOYSA-N
• XLogP: 34.17
• TPSA: 282.35 Ų
• H-Bond Acceptors: 25
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1997.04
LogP ≤ 5	34.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.019,27.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19(27),21,23,25,28-tetradecaene;21,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene;26,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19(27),20,22,24,28-tetradecaene;27,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21,23,25,28-tetradecaene;28,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),22,24,26-tetradecaene?

The IUPAC name of 20,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.019,27.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19(27),21,23,25,28-tetradecaene;21,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene;26,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19(27),20,22,24,28-tetradecaene;27,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21,23,25,28-tetradecaene;28,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),22,24,26-tetradecaene (CID 163779379) is 20,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.019,27.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19(27),21,23,25,28-tetradecaene;21,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene;26,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19(27),20,22,24,28-tetradecaene;27,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21,23,25,28-tetradecaene;28,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),22,24,26-tetradecaene.

What is the SMILES notation for 20,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.019,27.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19(27),21,23,25,28-tetradecaene;21,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene;26,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19(27),20,22,24,28-tetradecaene;27,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21,23,25,28-tetradecaene;28,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),22,24,26-tetradecaene?

The canonical SMILES for 20,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.019,27.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19(27),21,23,25,28-tetradecaene;21,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene;26,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19(27),20,22,24,28-tetradecaene;27,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21,23,25,28-tetradecaene;28,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),22,24,26-tetradecaene is c1ccc2c(c1)oc1c2ccc2c3ccc4c(c5ncccc5c5nccn45)c3oc21.c1ccc2c(c1)oc1c2ccc2oc3c(ccc4c3c3ncccc3c3nccn43)c21.c1ccc2c(c1)oc1cc3c(cc12)oc1c3ccc2c1c1ncccc1c1nccn21.c1ccc2c(c1)oc1cc3oc4c(ccc5c4c4ncccc4c4nccn54)c3cc12.c1ccc2c(c1)oc1ccc3oc4c(ccc5c4c4ncccc4c4nccn54)c3c12.

What is the InChIKey of 20,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.019,27.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19(27),21,23,25,28-tetradecaene;21,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene;26,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19(27),20,22,24,28-tetradecaene;27,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21,23,25,28-tetradecaene;28,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),22,24,26-tetradecaene?

The InChIKey is MNIHBKRCHZRMND-UHFFFAOYSA-N. The full InChI is InChI=1S/5C26H13N3O2/c1-2-6-19-14(4-1)15-8-10-20-21(24(15)30-19)16-7-9-18-22(25(16)31-20)23-17(5-3-11-27-23)26-28-12-13-29(18)26;1-2-6-18-14(4-1)21-19(30-18)9-10-20-22(21)15-7-8-17-23(25(15)31-20)24-16(5-3-11-27-24)26-28-12-13-29(17)26;1-2-6-20-14(4-1)15-7-8-17-16-9-10-19-21(23(16)31-25(17)24(15)30-20)22-18(5-3-11-27-22)26-28-12-13-29(19)26;1-2-6-20-14(4-1)17-12-22-18(13-21(17)30-20)15-7-8-19-23(25(15)31-22)24-16(5-3-9-27-24)26-28-10-11-29(19)26;1-2-6-20-14(4-1)17-12-18-15-7-8-19-23(25(15)31-22(18)13-21(17)30-20)24-16(5-3-9-27-24)26-28-10-11-29(19)26/h5*1-13H.

What are the key properties of 20,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.019,27.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19(27),21,23,25,28-tetradecaene;21,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene;26,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19(27),20,22,24,28-tetradecaene;27,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21,23,25,28-tetradecaene;28,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),22,24,26-tetradecaene?

20,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.019,27.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19(27),21,23,25,28-tetradecaene;21,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene;26,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19(27),20,22,24,28-tetradecaene;27,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21,23,25,28-tetradecaene;28,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),22,24,26-tetradecaene has a molecular weight of 1997.04 g/mol, XLogP of 34.17, 0 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 20,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.019,27.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19(27),21,23,25,28-tetradecaene;21,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene;26,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19(27),20,22,24,28-tetradecaene;27,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21,23,25,28-tetradecaene;28,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),22,24,26-tetradecaene is sourced from PubChem (CID 163779379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).