(4R,5R,8R,11S,14R,17S)-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

C40H41BrN4O9S — CID 158785475

About (4R,5R,8R,11S,14R,17S)-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

(4R,5R,8R,11S,14R,17S)-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 158785475) has the molecular formula C40H41BrN4O9S and a molecular weight of 833.76 g/mol. Its IUPAC name is (4R,5R,8R,11S,14R,17S)-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5R,8R,11S,14R,17S)-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• PubChem CID: 158785475
• Molecular Formula: C40H41BrN4O9S
• Molecular Weight: 833.76 g/mol
• Exact Mass: 832.18
• IUPAC Name: (4R,5R,8R,11S,14R,17S)-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• SMILES: O=C(O)[C@@H]1CC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)[C@@H](Cc2cccs2)NC(=O)[C@H](O)[C@@H](O)C(=O)Nc2ccc(cc2)C1
• InChI: InChI=1S/C40H41BrN4O9S/c41-27-13-8-25(9-14-27)20-31-36(49)43-30(17-12-23-5-2-1-3-6-23)33(46)21-26(40(53)54)19-24-10-15-28(16-11-24)42-38(51)34(47)35(48)39(52)45-32(37(50)44-31)22-29-7-4-18-55-29/h1-11,13-16,18,26,30-32,34-35,47-48H,12,17,19-22H2,(H,42,51)(H,43,49)(H,44,50)(H,45,52)(H,53,54)/t26-,30+,31-,32+,34+,35+/m0/s1
• InChIKey: IRPXOCZJBMYIJE-NWIKSRLNSA-N
• XLogP: 2.96
• TPSA: 211.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.76
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5R,8R,11S,14R,17S)-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

The IUPAC name of (4R,5R,8R,11S,14R,17S)-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 158785475) is (4R,5R,8R,11S,14R,17S)-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

What is the SMILES notation for (4R,5R,8R,11S,14R,17S)-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

The canonical SMILES for (4R,5R,8R,11S,14R,17S)-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is O=C(O)[C@@H]1CC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)[C@@H](Cc2cccs2)NC(=O)[C@H](O)[C@@H](O)C(=O)Nc2ccc(cc2)C1.

What is the InChIKey of (4R,5R,8R,11S,14R,17S)-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

The InChIKey is IRPXOCZJBMYIJE-NWIKSRLNSA-N. The full InChI is InChI=1S/C40H41BrN4O9S/c41-27-13-8-25(9-14-27)20-31-36(49)43-30(17-12-23-5-2-1-3-6-23)33(46)21-26(40(53)54)19-24-10-15-28(16-11-24)42-38(51)34(47)35(48)39(52)45-32(37(50)44-31)22-29-7-4-18-55-29/h1-11,13-16,18,26,30-32,34-35,47-48H,12,17,19-22H2,(H,42,51)(H,43,49)(H,44,50)(H,45,52)(H,53,54)/t26-,30+,31-,32+,34+,35+/m0/s1.

What are the key properties of (4R,5R,8R,11S,14R,17S)-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

(4R,5R,8R,11S,14R,17S)-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 833.76 g/mol, XLogP of 2.96, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R,8R,11S,14R,17S)-11-[(4-bromophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 158785475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).