(8R,11S,14R,17R)-14-benzyl-8-[(3-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

C43H43F3N4O8 — CID 162058018

About (8R,11S,14R,17R)-14-benzyl-8-[(3-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

(8R,11S,14R,17R)-14-benzyl-8-[(3-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 162058018) has the molecular formula C43H43F3N4O8 and a molecular weight of 800.83 g/mol. Its IUPAC name is (8R,11S,14R,17R)-14-benzyl-8-[(3-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

Molecular Properties

• Compound Name: (8R,11S,14R,17R)-14-benzyl-8-[(3-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• PubChem CID: 162058018
• Molecular Formula: C43H43F3N4O8
• Molecular Weight: 800.83 g/mol
• Exact Mass: 800.30
• IUPAC Name: (8R,11S,14R,17R)-14-benzyl-8-[(3-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• SMILES: COc1cccc(C[C@H]2NC(=O)CCC(=O)Nc3ccc(cc3)C[C@@H](C(=O)O)CC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccc(C(F)(F)F)cc3)NC2=O)c1
• InChI: InChI=1S/C43H43F3N4O8/c1-58-33-9-5-8-29(21-33)24-35-40(54)50-36(23-28-10-14-31(15-11-28)43(44,45)46)41(55)49-34(22-26-6-3-2-4-7-26)37(51)25-30(42(56)57)20-27-12-16-32(17-13-27)47-38(52)18-19-39(53)48-35/h2-17,21,30,34-36H,18-20,22-25H2,1H3,(H,47,52)(H,48,53)(H,49,55)(H,50,54)(H,56,57)/t30-,34-,35-,36+/m1/s1
• InChIKey: YZLFBHIOASSMOO-MGCMMHMJSA-N
• XLogP: 4.83
• TPSA: 180.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	800.83
LogP ≤ 5	4.83
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 (8R,11S,14R,17R)-14-benzyl-8-[(3-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

The IUPAC name of (8R,11S,14R,17R)-14-benzyl-8-[(3-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 162058018) is (8R,11S,14R,17R)-14-benzyl-8-[(3-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

What is the SMILES notation for (8R,11S,14R,17R)-14-benzyl-8-[(3-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

The canonical SMILES for (8R,11S,14R,17R)-14-benzyl-8-[(3-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is COc1cccc(C[C@H]2NC(=O)CCC(=O)Nc3ccc(cc3)C[C@@H](C(=O)O)CC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccc(C(F)(F)F)cc3)NC2=O)c1.

What is the InChIKey of (8R,11S,14R,17R)-14-benzyl-8-[(3-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

The InChIKey is YZLFBHIOASSMOO-MGCMMHMJSA-N. The full InChI is InChI=1S/C43H43F3N4O8/c1-58-33-9-5-8-29(21-33)24-35-40(54)50-36(23-28-10-14-31(15-11-28)43(44,45)46)41(55)49-34(22-26-6-3-2-4-7-26)37(51)25-30(42(56)57)20-27-12-16-32(17-13-27)47-38(52)18-19-39(53)48-35/h2-17,21,30,34-36H,18-20,22-25H2,1H3,(H,47,52)(H,48,53)(H,49,55)(H,50,54)(H,56,57)/t30-,34-,35-,36+/m1/s1.

What are the key properties of (8R,11S,14R,17R)-14-benzyl-8-[(3-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

(8R,11S,14R,17R)-14-benzyl-8-[(3-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 800.83 g/mol, XLogP of 4.83, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,11S,14R,17R)-14-benzyl-8-[(3-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 162058018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).