12-benzyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-9-[[4-[4-(2-methylpropyl)phenyl]phenyl]methyl]-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

C52H58N4O8 — CID 90988783

About 12-benzyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-9-[[4-[4-(2-methylpropyl)phenyl]phenyl]methyl]-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

12-benzyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-9-[[4-[4-(2-methylpropyl)phenyl]phenyl]methyl]-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (PubChem CID 90988783) has the molecular formula C52H58N4O8 and a molecular weight of 867.06 g/mol. Its IUPAC name is 12-benzyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-9-[[4-[4-(2-methylpropyl)phenyl]phenyl]methyl]-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.

Molecular Properties

• Compound Name: 12-benzyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-9-[[4-[4-(2-methylpropyl)phenyl]phenyl]methyl]-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
• PubChem CID: 90988783
• Molecular Formula: C52H58N4O8
• Molecular Weight: 867.06 g/mol
• Exact Mass: 866.43
• IUPAC Name: 12-benzyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-9-[[4-[4-(2-methylpropyl)phenyl]phenyl]methyl]-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
• SMILES: CC(C)Cc1ccc(-c2ccc(CC3NC(=O)C(Cc4ccc(OC(C)(C)C)cc4)NC(=O)COc4ccc(cc4)CC(C(=O)O)NC(=O)C(Cc4ccccc4)NC3=O)cc2)cc1
• InChI: InChI=1S/C52H58N4O8/c1-33(2)27-35-11-19-39(20-12-35)40-21-13-36(14-22-40)30-45-49(59)55-44(28-34-9-7-6-8-10-34)50(60)56-46(51(61)62)31-38-15-23-41(24-16-38)63-32-47(57)53-43(48(58)54-45)29-37-17-25-42(26-18-37)64-52(3,4)5/h6-26,33,43-46H,27-32H2,1-5H3,(H,53,57)(H,54,58)(H,55,59)(H,56,60)(H,61,62)
• InChIKey: PTLDZPCCVUZFOY-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 172.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.06
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-benzyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-9-[[4-[4-(2-methylpropyl)phenyl]phenyl]methyl]-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

The IUPAC name of 12-benzyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-9-[[4-[4-(2-methylpropyl)phenyl]phenyl]methyl]-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (CID 90988783) is 12-benzyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-9-[[4-[4-(2-methylpropyl)phenyl]phenyl]methyl]-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.

What is the SMILES notation for 12-benzyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-9-[[4-[4-(2-methylpropyl)phenyl]phenyl]methyl]-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

The canonical SMILES for 12-benzyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-9-[[4-[4-(2-methylpropyl)phenyl]phenyl]methyl]-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is CC(C)Cc1ccc(-c2ccc(CC3NC(=O)C(Cc4ccc(OC(C)(C)C)cc4)NC(=O)COc4ccc(cc4)CC(C(=O)O)NC(=O)C(Cc4ccccc4)NC3=O)cc2)cc1.

What is the InChIKey of 12-benzyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-9-[[4-[4-(2-methylpropyl)phenyl]phenyl]methyl]-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

The InChIKey is PTLDZPCCVUZFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58N4O8/c1-33(2)27-35-11-19-39(20-12-35)40-21-13-36(14-22-40)30-45-49(59)55-44(28-34-9-7-6-8-10-34)50(60)56-46(51(61)62)31-38-15-23-41(24-16-38)63-32-47(57)53-43(48(58)54-45)29-37-17-25-42(26-18-37)64-52(3,4)5/h6-26,33,43-46H,27-32H2,1-5H3,(H,53,57)(H,54,58)(H,55,59)(H,56,60)(H,61,62).

What are the key properties of 12-benzyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-9-[[4-[4-(2-methylpropyl)phenyl]phenyl]methyl]-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

12-benzyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-9-[[4-[4-(2-methylpropyl)phenyl]phenyl]methyl]-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid has a molecular weight of 867.06 g/mol, XLogP of 6.42, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-benzyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-9-[[4-[4-(2-methylpropyl)phenyl]phenyl]methyl]-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is sourced from PubChem (CID 90988783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).