(4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-8-[(3-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

C47H47N5O10 — CID 71141375

About (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-8-[(3-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

(4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-8-[(3-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 71141375) has the molecular formula C47H47N5O10 and a molecular weight of 841.92 g/mol. Its IUPAC name is (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-8-[(3-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-8-[(3-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• PubChem CID: 71141375
• Molecular Formula: C47H47N5O10
• Molecular Weight: 841.92 g/mol
• Exact Mass: 841.33
• IUPAC Name: (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-8-[(3-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• SMILES: COc1cccc(C[C@H]2NC(=O)[C@H](O)[C@@H](O)C(=O)Nc3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccc(-c4ccccc4)cc3)NC2=O)c1
• InChI: InChI=1S/C47H47N5O10/c1-62-35-14-8-11-31(23-35)27-38-43(56)50-37(25-29-15-19-33(20-16-29)32-12-6-3-7-13-32)42(55)49-36(24-28-9-4-2-5-10-28)44(57)52-39(47(60)61)26-30-17-21-34(22-18-30)48-45(58)40(53)41(54)46(59)51-38/h2-23,36-41,53-54H,24-27H2,1H3,(H,48,58)(H,49,55)(H,50,56)(H,51,59)(H,52,57)(H,60,61)/t36-,37+,38-,39+,40-,41-/m1/s1
• InChIKey: VWNQPHOSISJOTC-GLYLKZCQSA-N
• XLogP: 2.33
• TPSA: 232.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.92
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	8
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)-14-benzyl-4,5-dihydroxy-8-[(3-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

The IUPAC name of (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-8-[(3-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 71141375) is (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-8-[(3-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)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 (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-8-[(3-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

The canonical SMILES for (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-8-[(3-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is COc1cccc(C[C@H]2NC(=O)[C@H](O)[C@@H](O)C(=O)Nc3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccc(-c4ccccc4)cc3)NC2=O)c1.

What is the InChIKey of (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-8-[(3-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

The InChIKey is VWNQPHOSISJOTC-GLYLKZCQSA-N. The full InChI is InChI=1S/C47H47N5O10/c1-62-35-14-8-11-31(23-35)27-38-43(56)50-37(25-29-15-19-33(20-16-29)32-12-6-3-7-13-32)42(55)49-36(24-28-9-4-2-5-10-28)44(57)52-39(47(60)61)26-30-17-21-34(22-18-30)48-45(58)40(53)41(54)46(59)51-38/h2-23,36-41,53-54H,24-27H2,1H3,(H,48,58)(H,49,55)(H,50,56)(H,51,59)(H,52,57)(H,60,61)/t36-,37+,38-,39+,40-,41-/m1/s1.

What are the key properties of (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-8-[(3-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

(4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-8-[(3-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 841.92 g/mol, XLogP of 2.33, 9 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-8-[(3-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 71141375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).