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

C43H42N6O9S — CID 70884808

About (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-3,6,9,12,15-pentaoxo-11-[(4-pyridin-4-ylphenyl)methyl]-8-(thiophen-2-ylmethyl)-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-3,6,9,12,15-pentaoxo-11-[(4-pyridin-4-ylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 70884808) has the molecular formula C43H42N6O9S and a molecular weight of 818.91 g/mol. Its IUPAC name is (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-3,6,9,12,15-pentaoxo-11-[(4-pyridin-4-ylphenyl)methyl]-8-(thiophen-2-ylmethyl)-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-3,6,9,12,15-pentaoxo-11-[(4-pyridin-4-ylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• PubChem CID: 70884808
• Molecular Formula: C43H42N6O9S
• Molecular Weight: 818.91 g/mol
• Exact Mass: 818.27
• IUPAC Name: (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-3,6,9,12,15-pentaoxo-11-[(4-pyridin-4-ylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• SMILES: O=C(O)[C@@H]1Cc2ccc(cc2)NC(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](Cc2cccs2)C(=O)N[C@@H](Cc2ccc(-c3ccncc3)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1
• InChI: InChI=1S/C43H42N6O9S/c50-36-37(51)42(56)48-34(24-31-7-4-20-59-31)40(54)47-33(22-26-8-12-28(13-9-26)29-16-18-44-19-17-29)38(52)46-32(21-25-5-2-1-3-6-25)39(53)49-35(43(57)58)23-27-10-14-30(15-11-27)45-41(36)55/h1-20,32-37,50-51H,21-24H2,(H,45,55)(H,46,52)(H,47,54)(H,48,56)(H,49,53)(H,57,58)/t32-,33+,34-,35+,36-,37-/m1/s1
• InChIKey: IUJPBVLFVIOMIR-KRETZOKZSA-N
• XLogP: 1.78
• TPSA: 236.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.91
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	8
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)-14-benzyl-4,5-dihydroxy-3,6,9,12,15-pentaoxo-11-[(4-pyridin-4-ylphenyl)methyl]-8-(thiophen-2-ylmethyl)-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-3,6,9,12,15-pentaoxo-11-[(4-pyridin-4-ylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 70884808) is (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-3,6,9,12,15-pentaoxo-11-[(4-pyridin-4-ylphenyl)methyl]-8-(thiophen-2-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,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-3,6,9,12,15-pentaoxo-11-[(4-pyridin-4-ylphenyl)methyl]-8-(thiophen-2-ylmethyl)-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-3,6,9,12,15-pentaoxo-11-[(4-pyridin-4-ylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is O=C(O)[C@@H]1Cc2ccc(cc2)NC(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](Cc2cccs2)C(=O)N[C@@H](Cc2ccc(-c3ccncc3)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1.

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

The InChIKey is IUJPBVLFVIOMIR-KRETZOKZSA-N. The full InChI is InChI=1S/C43H42N6O9S/c50-36-37(51)42(56)48-34(24-31-7-4-20-59-31)40(54)47-33(22-26-8-12-28(13-9-26)29-16-18-44-19-17-29)38(52)46-32(21-25-5-2-1-3-6-25)39(53)49-35(43(57)58)23-27-10-14-30(15-11-27)45-41(36)55/h1-20,32-37,50-51H,21-24H2,(H,45,55)(H,46,52)(H,47,54)(H,48,56)(H,49,53)(H,57,58)/t32-,33+,34-,35+,36-,37-/m1/s1.

What are the key properties of (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-3,6,9,12,15-pentaoxo-11-[(4-pyridin-4-ylphenyl)methyl]-8-(thiophen-2-ylmethyl)-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-3,6,9,12,15-pentaoxo-11-[(4-pyridin-4-ylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 818.91 g/mol, XLogP of 1.78, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-3,6,9,12,15-pentaoxo-11-[(4-pyridin-4-ylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 70884808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).