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

C45H45BrN4O11 — CID 159622802

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

(4R,5R,8R,11S,14R,17S)-4,5-diacetyloxy-8,14-dibenzyl-11-[(4-bromophenyl)methyl]-3,6,9,12,15-pentaoxo-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 159622802) has the molecular formula C45H45BrN4O11 and a molecular weight of 897.78 g/mol. Its IUPAC name is (4R,5R,8R,11S,14R,17S)-4,5-diacetyloxy-8,14-dibenzyl-11-[(4-bromophenyl)methyl]-3,6,9,12,15-pentaoxo-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)-4,5-diacetyloxy-8,14-dibenzyl-11-[(4-bromophenyl)methyl]-3,6,9,12,15-pentaoxo-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• PubChem CID: 159622802
• Molecular Formula: C45H45BrN4O11
• Molecular Weight: 897.78 g/mol
• Exact Mass: 896.23
• IUPAC Name: (4R,5R,8R,11S,14R,17S)-4,5-diacetyloxy-8,14-dibenzyl-11-[(4-bromophenyl)methyl]-3,6,9,12,15-pentaoxo-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• SMILES: CC(=O)O[C@H]1C(=O)Nc2ccc(cc2)C[C@H](C(=O)O)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C45H45BrN4O11/c1-26(51)60-39-40(61-27(2)52)44(57)50-37(23-29-11-7-4-8-12-29)42(55)49-36(24-31-13-17-33(46)18-14-31)41(54)48-35(22-28-9-5-3-6-10-28)38(53)25-32(45(58)59)21-30-15-19-34(20-16-30)47-43(39)56/h3-20,32,35-37,39-40H,21-25H2,1-2H3,(H,47,56)(H,48,54)(H,49,55)(H,50,57)(H,58,59)/t32-,35+,36-,37+,39+,40+/m0/s1
• InChIKey: MOCJVXJUAFWIAF-YNEMHNKNSA-N
• XLogP: 3.65
• TPSA: 223.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	897.78
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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)-4,5-diacetyloxy-8,14-dibenzyl-11-[(4-bromophenyl)methyl]-3,6,9,12,15-pentaoxo-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)-4,5-diacetyloxy-8,14-dibenzyl-11-[(4-bromophenyl)methyl]-3,6,9,12,15-pentaoxo-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 159622802) is (4R,5R,8R,11S,14R,17S)-4,5-diacetyloxy-8,14-dibenzyl-11-[(4-bromophenyl)methyl]-3,6,9,12,15-pentaoxo-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)-4,5-diacetyloxy-8,14-dibenzyl-11-[(4-bromophenyl)methyl]-3,6,9,12,15-pentaoxo-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)-4,5-diacetyloxy-8,14-dibenzyl-11-[(4-bromophenyl)methyl]-3,6,9,12,15-pentaoxo-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is CC(=O)O[C@H]1C(=O)Nc2ccc(cc2)C[C@H](C(=O)O)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]1OC(C)=O.

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

The InChIKey is MOCJVXJUAFWIAF-YNEMHNKNSA-N. The full InChI is InChI=1S/C45H45BrN4O11/c1-26(51)60-39-40(61-27(2)52)44(57)50-37(23-29-11-7-4-8-12-29)42(55)49-36(24-31-13-17-33(46)18-14-31)41(54)48-35(22-28-9-5-3-6-10-28)38(53)25-32(45(58)59)21-30-15-19-34(20-16-30)47-43(39)56/h3-20,32,35-37,39-40H,21-25H2,1-2H3,(H,47,56)(H,48,54)(H,49,55)(H,50,57)(H,58,59)/t32-,35+,36-,37+,39+,40+/m0/s1.

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

(4R,5R,8R,11S,14R,17S)-4,5-diacetyloxy-8,14-dibenzyl-11-[(4-bromophenyl)methyl]-3,6,9,12,15-pentaoxo-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 897.78 g/mol, XLogP of 3.65, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R,8R,11S,14R,17S)-4,5-diacetyloxy-8,14-dibenzyl-11-[(4-bromophenyl)methyl]-3,6,9,12,15-pentaoxo-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 159622802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).