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

C43H47N5O9S — CID 71141073

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

(8R,11S,14S,17S)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)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 71141073) has the molecular formula C43H47N5O9S and a molecular weight of 809.94 g/mol. Its IUPAC name is (8R,11S,14S,17S)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)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: (8R,11S,14S,17S)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)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: 71141073
• Molecular Formula: C43H47N5O9S
• Molecular Weight: 809.94 g/mol
• Exact Mass: 809.31
• IUPAC Name: (8R,11S,14S,17S)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• SMILES: CC(C)(C)OC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](Cc2cccs2)NC(=O)CCC(=O)Nc2ccc(cc2)C[C@@H](C(=O)O)NC1=O
• InChI: InChI=1S/C43H47N5O9S/c1-43(2,3)57-38(51)25-34-41(54)48-35(42(55)56)23-27-13-17-30(18-14-27)44-36(49)19-20-37(50)45-33(24-31-10-7-21-58-31)40(53)46-32(39(52)47-34)22-26-11-15-29(16-12-26)28-8-5-4-6-9-28/h4-18,21,32-35H,19-20,22-25H2,1-3H3,(H,44,49)(H,45,50)(H,46,53)(H,47,52)(H,48,54)(H,55,56)/t32-,33+,34-,35-/m0/s1
• InChIKey: PEQAWYWLKPUNPU-SNSGHMKVSA-N
• XLogP: 3.93
• TPSA: 209.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.94
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	6
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 (8R,11S,14S,17S)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)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 (8R,11S,14S,17S)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 71141073) is (8R,11S,14S,17S)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)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 (8R,11S,14S,17S)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)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 (8R,11S,14S,17S)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is CC(C)(C)OC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](Cc2cccs2)NC(=O)CCC(=O)Nc2ccc(cc2)C[C@@H](C(=O)O)NC1=O.

What is the InChIKey of (8R,11S,14S,17S)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)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 PEQAWYWLKPUNPU-SNSGHMKVSA-N. The full InChI is InChI=1S/C43H47N5O9S/c1-43(2,3)57-38(51)25-34-41(54)48-35(42(55)56)23-27-13-17-30(18-14-27)44-36(49)19-20-37(50)45-33(24-31-10-7-21-58-31)40(53)46-32(39(52)47-34)22-26-11-15-29(16-12-26)28-8-5-4-6-9-28/h4-18,21,32-35H,19-20,22-25H2,1-3H3,(H,44,49)(H,45,50)(H,46,53)(H,47,52)(H,48,54)(H,55,56)/t32-,33+,34-,35-/m0/s1.

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

(8R,11S,14S,17S)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)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 809.94 g/mol, XLogP of 3.93, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,11S,14S,17S)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)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 71141073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).