ethane;10-phenyl-15-oxa-10,21,28-triazadecacyclo[17.14.1.14,8.02,17.03,14.05,33.021,29.022,27.030,34.012,35]pentatriaconta-1(33),2(17),3(14),4,6,8(35),12,18,22,24,26,28,30(34),31-tetradecaene-9,11,20-trione

C43H35N3O4 — CID 91337462

About ethane;10-phenyl-15-oxa-10,21,28-triazadecacyclo[17.14.1.14,8.02,17.03,14.05,33.021,29.022,27.030,34.012,35]pentatriaconta-1(33),2(17),3(14),4,6,8(35),12,18,22,24,26,28,30(34),31-tetradecaene-9,11,20-trione

ethane;10-phenyl-15-oxa-10,21,28-triazadecacyclo[17.14.1.14,8.02,17.03,14.05,33.021,29.022,27.030,34.012,35]pentatriaconta-1(33),2(17),3(14),4,6,8(35),12,18,22,24,26,28,30(34),31-tetradecaene-9,11,20-trione (PubChem CID 91337462) has the molecular formula C43H35N3O4 and a molecular weight of 657.77 g/mol. Its IUPAC name is ethane;10-phenyl-15-oxa-10,21,28-triazadecacyclo[17.14.1.14,8.02,17.03,14.05,33.021,29.022,27.030,34.012,35]pentatriaconta-1(33),2(17),3(14),4,6,8(35),12,18,22,24,26,28,30(34),31-tetradecaene-9,11,20-trione.

Molecular Properties

• Compound Name: ethane;10-phenyl-15-oxa-10,21,28-triazadecacyclo[17.14.1.14,8.02,17.03,14.05,33.021,29.022,27.030,34.012,35]pentatriaconta-1(33),2(17),3(14),4,6,8(35),12,18,22,24,26,28,30(34),31-tetradecaene-9,11,20-trione
• PubChem CID: 91337462
• Molecular Formula: C43H35N3O4
• Molecular Weight: 657.77 g/mol
• Exact Mass: 657.26
• IUPAC Name: ethane;10-phenyl-15-oxa-10,21,28-triazadecacyclo[17.14.1.14,8.02,17.03,14.05,33.021,29.022,27.030,34.012,35]pentatriaconta-1(33),2(17),3(14),4,6,8(35),12,18,22,24,26,28,30(34),31-tetradecaene-9,11,20-trione
• SMILES: CC.CC.CC.O=C1c2ccc3c4ccc5c6c(cc7c(c8c(cc(c2c38)C(=O)N1c1ccccc1)OC7)c46)c(=O)n1c2ccccc2nc51
• InChI: InChI=1S/C37H17N3O4.3C2H6/c41-35-22-13-11-20-19-10-12-21-29-23(37(43)40-26-9-5-4-8-25(26)38-34(21)40)14-17-16-44-27-15-24(30(22)32(20)33(27)28(17)31(19)29)36(42)39(35)18-6-2-1-3-7-18;3*1-2/h1-15H,16H2;3*1-2H3
• InChIKey: VXUURNAOYZWTLE-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 80.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.77
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', '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 ethane;10-phenyl-15-oxa-10,21,28-triazadecacyclo[17.14.1.14,8.02,17.03,14.05,33.021,29.022,27.030,34.012,35]pentatriaconta-1(33),2(17),3(14),4,6,8(35),12,18,22,24,26,28,30(34),31-tetradecaene-9,11,20-trione?

The IUPAC name of ethane;10-phenyl-15-oxa-10,21,28-triazadecacyclo[17.14.1.14,8.02,17.03,14.05,33.021,29.022,27.030,34.012,35]pentatriaconta-1(33),2(17),3(14),4,6,8(35),12,18,22,24,26,28,30(34),31-tetradecaene-9,11,20-trione (CID 91337462) is ethane;10-phenyl-15-oxa-10,21,28-triazadecacyclo[17.14.1.14,8.02,17.03,14.05,33.021,29.022,27.030,34.012,35]pentatriaconta-1(33),2(17),3(14),4,6,8(35),12,18,22,24,26,28,30(34),31-tetradecaene-9,11,20-trione.

What is the SMILES notation for ethane;10-phenyl-15-oxa-10,21,28-triazadecacyclo[17.14.1.14,8.02,17.03,14.05,33.021,29.022,27.030,34.012,35]pentatriaconta-1(33),2(17),3(14),4,6,8(35),12,18,22,24,26,28,30(34),31-tetradecaene-9,11,20-trione?

The canonical SMILES for ethane;10-phenyl-15-oxa-10,21,28-triazadecacyclo[17.14.1.14,8.02,17.03,14.05,33.021,29.022,27.030,34.012,35]pentatriaconta-1(33),2(17),3(14),4,6,8(35),12,18,22,24,26,28,30(34),31-tetradecaene-9,11,20-trione is CC.CC.CC.O=C1c2ccc3c4ccc5c6c(cc7c(c8c(cc(c2c38)C(=O)N1c1ccccc1)OC7)c46)c(=O)n1c2ccccc2nc51.

What is the InChIKey of ethane;10-phenyl-15-oxa-10,21,28-triazadecacyclo[17.14.1.14,8.02,17.03,14.05,33.021,29.022,27.030,34.012,35]pentatriaconta-1(33),2(17),3(14),4,6,8(35),12,18,22,24,26,28,30(34),31-tetradecaene-9,11,20-trione?

The InChIKey is VXUURNAOYZWTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H17N3O4.3C2H6/c41-35-22-13-11-20-19-10-12-21-29-23(37(43)40-26-9-5-4-8-25(26)38-34(21)40)14-17-16-44-27-15-24(30(22)32(20)33(27)28(17)31(19)29)36(42)39(35)18-6-2-1-3-7-18;3*1-2/h1-15H,16H2;3*1-2H3.

What are the key properties of ethane;10-phenyl-15-oxa-10,21,28-triazadecacyclo[17.14.1.14,8.02,17.03,14.05,33.021,29.022,27.030,34.012,35]pentatriaconta-1(33),2(17),3(14),4,6,8(35),12,18,22,24,26,28,30(34),31-tetradecaene-9,11,20-trione?

ethane;10-phenyl-15-oxa-10,21,28-triazadecacyclo[17.14.1.14,8.02,17.03,14.05,33.021,29.022,27.030,34.012,35]pentatriaconta-1(33),2(17),3(14),4,6,8(35),12,18,22,24,26,28,30(34),31-tetradecaene-9,11,20-trione has a molecular weight of 657.77 g/mol, XLogP of 10.26, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;10-phenyl-15-oxa-10,21,28-triazadecacyclo[17.14.1.14,8.02,17.03,14.05,33.021,29.022,27.030,34.012,35]pentatriaconta-1(33),2(17),3(14),4,6,8(35),12,18,22,24,26,28,30(34),31-tetradecaene-9,11,20-trione is sourced from PubChem (CID 91337462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).