(8R,11S,14R,17S)-14-benzyl-8-(naphthalen-1-ylmethyl)-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

C45H42F3N5O7 — CID 70884651

About (8R,11S,14R,17S)-14-benzyl-8-(naphthalen-1-ylmethyl)-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

(8R,11S,14R,17S)-14-benzyl-8-(naphthalen-1-ylmethyl)-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 70884651) has the molecular formula C45H42F3N5O7 and a molecular weight of 821.85 g/mol. Its IUPAC name is (8R,11S,14R,17S)-14-benzyl-8-(naphthalen-1-ylmethyl)-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

Molecular Properties

• Compound Name: (8R,11S,14R,17S)-14-benzyl-8-(naphthalen-1-ylmethyl)-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• PubChem CID: 70884651
• Molecular Formula: C45H42F3N5O7
• Molecular Weight: 821.85 g/mol
• Exact Mass: 821.30
• IUPAC Name: (8R,11S,14R,17S)-14-benzyl-8-(naphthalen-1-ylmethyl)-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• SMILES: O=C1CCC(=O)N[C@H](Cc2cccc3ccccc23)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)N1
• InChI: InChI=1S/C45H42F3N5O7/c46-45(47,48)32-17-13-28(14-18-32)24-36-41(56)51-35(23-27-7-2-1-3-8-27)42(57)53-38(44(59)60)25-29-15-19-33(20-16-29)49-39(54)21-22-40(55)50-37(43(58)52-36)26-31-11-6-10-30-9-4-5-12-34(30)31/h1-20,35-38H,21-26H2,(H,49,54)(H,50,55)(H,51,56)(H,52,58)(H,53,57)(H,59,60)/t35-,36+,37-,38+/m1/s1
• InChIKey: HHSKTTHSVLSFQL-UYFSSDKWSA-N
• XLogP: 4.89
• TPSA: 182.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.85
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,11S,14R,17S)-14-benzyl-8-(naphthalen-1-ylmethyl)-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

The IUPAC name of (8R,11S,14R,17S)-14-benzyl-8-(naphthalen-1-ylmethyl)-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 70884651) is (8R,11S,14R,17S)-14-benzyl-8-(naphthalen-1-ylmethyl)-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

What is the SMILES notation for (8R,11S,14R,17S)-14-benzyl-8-(naphthalen-1-ylmethyl)-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

The canonical SMILES for (8R,11S,14R,17S)-14-benzyl-8-(naphthalen-1-ylmethyl)-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is O=C1CCC(=O)N[C@H](Cc2cccc3ccccc23)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)N1.

What is the InChIKey of (8R,11S,14R,17S)-14-benzyl-8-(naphthalen-1-ylmethyl)-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

The InChIKey is HHSKTTHSVLSFQL-UYFSSDKWSA-N. The full InChI is InChI=1S/C45H42F3N5O7/c46-45(47,48)32-17-13-28(14-18-32)24-36-41(56)51-35(23-27-7-2-1-3-8-27)42(57)53-38(44(59)60)25-29-15-19-33(20-16-29)49-39(54)21-22-40(55)50-37(43(58)52-36)26-31-11-6-10-30-9-4-5-12-34(30)31/h1-20,35-38H,21-26H2,(H,49,54)(H,50,55)(H,51,56)(H,52,58)(H,53,57)(H,59,60)/t35-,36+,37-,38+/m1/s1.

What are the key properties of (8R,11S,14R,17S)-14-benzyl-8-(naphthalen-1-ylmethyl)-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

(8R,11S,14R,17S)-14-benzyl-8-(naphthalen-1-ylmethyl)-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 821.85 g/mol, XLogP of 4.89, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,11S,14R,17S)-14-benzyl-8-(naphthalen-1-ylmethyl)-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 70884651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).