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

C42H42Cl2N4O9 — CID 158400235

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

(4R,5R,8R,11S,14R,17S)-8-benzyl-11-[(2,4-dichlorophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 158400235) has the molecular formula C42H42Cl2N4O9 and a molecular weight of 817.72 g/mol. Its IUPAC name is (4R,5R,8R,11S,14R,17S)-8-benzyl-11-[(2,4-dichlorophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-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)-8-benzyl-11-[(2,4-dichlorophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• PubChem CID: 158400235
• Molecular Formula: C42H42Cl2N4O9
• Molecular Weight: 817.72 g/mol
• Exact Mass: 816.23
• IUPAC Name: (4R,5R,8R,11S,14R,17S)-8-benzyl-11-[(2,4-dichlorophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-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(Cl)cc2Cl)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](O)[C@@H](O)C(=O)Nc2ccc(cc2)C1
• InChI: InChI=1S/C42H42Cl2N4O9/c43-29-15-14-27(31(44)23-29)21-34-39(53)46-32(18-13-24-7-3-1-4-8-24)35(49)22-28(42(56)57)19-26-11-16-30(17-12-26)45-40(54)36(50)37(51)41(55)48-33(38(52)47-34)20-25-9-5-2-6-10-25/h1-12,14-17,23,28,32-34,36-37,50-51H,13,18-22H2,(H,45,54)(H,46,53)(H,47,52)(H,48,55)(H,56,57)/t28-,32+,33+,34-,36+,37+/m0/s1
• InChIKey: GYAASEIOWRDFAZ-AWJOGPLSSA-N
• XLogP: 3.44
• TPSA: 211.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.72
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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)-8-benzyl-11-[(2,4-dichlorophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-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)-8-benzyl-11-[(2,4-dichlorophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 158400235) is (4R,5R,8R,11S,14R,17S)-8-benzyl-11-[(2,4-dichlorophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-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)-8-benzyl-11-[(2,4-dichlorophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-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)-8-benzyl-11-[(2,4-dichlorophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-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(Cl)cc2Cl)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](O)[C@@H](O)C(=O)Nc2ccc(cc2)C1.

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

The InChIKey is GYAASEIOWRDFAZ-AWJOGPLSSA-N. The full InChI is InChI=1S/C42H42Cl2N4O9/c43-29-15-14-27(31(44)23-29)21-34-39(53)46-32(18-13-24-7-3-1-4-8-24)35(49)22-28(42(56)57)19-26-11-16-30(17-12-26)45-40(54)36(50)37(51)41(55)48-33(38(52)47-34)20-25-9-5-2-6-10-25/h1-12,14-17,23,28,32-34,36-37,50-51H,13,18-22H2,(H,45,54)(H,46,53)(H,47,52)(H,48,55)(H,56,57)/t28-,32+,33+,34-,36+,37+/m0/s1.

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

(4R,5R,8R,11S,14R,17S)-8-benzyl-11-[(2,4-dichlorophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 817.72 g/mol, XLogP of 3.44, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R,8R,11S,14R,17S)-8-benzyl-11-[(2,4-dichlorophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 158400235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).