(6R,9S,12R,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

C43H42N4O7S — CID 70884714

About (6R,9S,12R,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

(6R,9S,12R,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (PubChem CID 70884714) has the molecular formula C43H42N4O7S and a molecular weight of 758.90 g/mol. Its IUPAC name is (6R,9S,12R,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.

Molecular Properties

• Compound Name: (6R,9S,12R,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
• PubChem CID: 70884714
• Molecular Formula: C43H42N4O7S
• Molecular Weight: 758.90 g/mol
• Exact Mass: 758.28
• IUPAC Name: (6R,9S,12R,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
• SMILES: O=C1COc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](Cc2cccs2)N1
• InChI: InChI=1S/C43H42N4O7S/c48-39-27-54-33-20-15-30(16-21-33)25-38(43(52)53)47-40(49)35(22-17-28-8-3-1-4-9-28)45-41(50)36(46-42(51)37(44-39)26-34-12-7-23-55-34)24-29-13-18-32(19-14-29)31-10-5-2-6-11-31/h1-16,18-21,23,35-38H,17,22,24-27H2,(H,44,48)(H,45,50)(H,46,51)(H,47,49)(H,52,53)/t35-,36+,37-,38+/m1/s1
• InChIKey: NUAABQQKSJAYAH-UYFSSDKWSA-N
• XLogP: 4.49
• TPSA: 162.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	758.90
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'crown_ether', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,9S,12R,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

The IUPAC name of (6R,9S,12R,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (CID 70884714) is (6R,9S,12R,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.

What is the SMILES notation for (6R,9S,12R,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

The canonical SMILES for (6R,9S,12R,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is O=C1COc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](Cc2cccs2)N1.

What is the InChIKey of (6R,9S,12R,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

The InChIKey is NUAABQQKSJAYAH-UYFSSDKWSA-N. The full InChI is InChI=1S/C43H42N4O7S/c48-39-27-54-33-20-15-30(16-21-33)25-38(43(52)53)47-40(49)35(22-17-28-8-3-1-4-9-28)45-41(50)36(46-42(51)37(44-39)26-34-12-7-23-55-34)24-29-13-18-32(19-14-29)31-10-5-2-6-11-31/h1-16,18-21,23,35-38H,17,22,24-27H2,(H,44,48)(H,45,50)(H,46,51)(H,47,49)(H,52,53)/t35-,36+,37-,38+/m1/s1.

What are the key properties of (6R,9S,12R,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

(6R,9S,12R,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid has a molecular weight of 758.90 g/mol, XLogP of 4.49, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9S,12R,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is sourced from PubChem (CID 70884714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).