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

C44H43N5O8S — CID 70884689

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

(4R,8R,11S,14R,17S)-14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-3-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 70884689) has the molecular formula C44H43N5O8S and a molecular weight of 801.92 g/mol. Its IUPAC name is (4R,8R,11S,14R,17S)-14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-3-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

Molecular Properties

• Compound Name: (4R,8R,11S,14R,17S)-14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-3-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• PubChem CID: 70884689
• Molecular Formula: C44H43N5O8S
• Molecular Weight: 801.92 g/mol
• Exact Mass: 801.28
• IUPAC Name: (4R,8R,11S,14R,17S)-14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-3-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• SMILES: O=C1C[C@@H](O)C(=O)Nc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](Cc2ccsc2)N1
• InChI: InChI=1S/C44H43N5O8S/c50-38-25-39(51)46-34(24-30-19-20-58-26-30)40(52)47-36(22-28-11-15-32(16-12-28)31-9-5-2-6-10-31)41(53)48-35(21-27-7-3-1-4-8-27)42(54)49-37(44(56)57)23-29-13-17-33(18-14-29)45-43(38)55/h1-20,26,34-38,50H,21-25H2,(H,45,55)(H,46,51)(H,47,52)(H,48,53)(H,49,54)(H,56,57)/t34-,35-,36+,37+,38-/m1/s1
• InChIKey: BGAQEWBUHNADDM-KGUSBQQXSA-N
• XLogP: 3.41
• TPSA: 203.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.92
LogP ≤ 5	3.41
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,8R,11S,14R,17S)-14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-3-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

The IUPAC name of (4R,8R,11S,14R,17S)-14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-3-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 70884689) is (4R,8R,11S,14R,17S)-14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-3-ylmethyl)-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,8R,11S,14R,17S)-14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-3-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

The canonical SMILES for (4R,8R,11S,14R,17S)-14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-3-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is O=C1C[C@@H](O)C(=O)Nc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](Cc2ccsc2)N1.

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

The InChIKey is BGAQEWBUHNADDM-KGUSBQQXSA-N. The full InChI is InChI=1S/C44H43N5O8S/c50-38-25-39(51)46-34(24-30-19-20-58-26-30)40(52)47-36(22-28-11-15-32(16-12-28)31-9-5-2-6-10-31)41(53)48-35(21-27-7-3-1-4-8-27)42(54)49-37(44(56)57)23-29-13-17-33(18-14-29)45-43(38)55/h1-20,26,34-38,50H,21-25H2,(H,45,55)(H,46,51)(H,47,52)(H,48,53)(H,49,54)(H,56,57)/t34-,35-,36+,37+,38-/m1/s1.

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

(4R,8R,11S,14R,17S)-14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-3-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 801.92 g/mol, XLogP of 3.41, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,8R,11S,14R,17S)-14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-3-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 70884689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).