(6R,9S,12R,15S)-6-(2,3-dihydrothiophen-2-ylmethyl)-12-[(4-methoxyphenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

C43H44N4O8S — CID 70884603

About (6R,9S,12R,15S)-6-(2,3-dihydrothiophen-2-ylmethyl)-12-[(4-methoxyphenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

(6R,9S,12R,15S)-6-(2,3-dihydrothiophen-2-ylmethyl)-12-[(4-methoxyphenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (PubChem CID 70884603) has the molecular formula C43H44N4O8S and a molecular weight of 776.91 g/mol. Its IUPAC name is (6R,9S,12R,15S)-6-(2,3-dihydrothiophen-2-ylmethyl)-12-[(4-methoxyphenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-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)-6-(2,3-dihydrothiophen-2-ylmethyl)-12-[(4-methoxyphenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
• PubChem CID: 70884603
• Molecular Formula: C43H44N4O8S
• Molecular Weight: 776.91 g/mol
• Exact Mass: 776.29
• IUPAC Name: (6R,9S,12R,15S)-6-(2,3-dihydrothiophen-2-ylmethyl)-12-[(4-methoxyphenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
• SMILES: COc1ccc(C[C@H]2NC(=O)[C@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@@H](CC3CC=CS3)NC(=O)COc3ccc(cc3)C[C@@H](C(=O)O)NC2=O)cc1
• InChI: InChI=1S/C43H44N4O8S/c1-54-32-17-11-28(12-18-32)23-36-41(50)47-38(43(52)53)24-29-13-19-33(20-14-29)55-26-39(48)44-37(25-34-8-5-21-56-34)42(51)46-35(40(49)45-36)22-27-9-15-31(16-10-27)30-6-3-2-4-7-30/h2-7,9-21,34-38H,8,22-26H2,1H3,(H,44,48)(H,45,49)(H,46,51)(H,47,50)(H,52,53)/t34?,35-,36+,37+,38-/m0/s1
• InChIKey: NFLQFKGVGJHBET-WVTOBUFGSA-N
• XLogP: 4.22
• TPSA: 172.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	776.91
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	5
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 (6R,9S,12R,15S)-6-(2,3-dihydrothiophen-2-ylmethyl)-12-[(4-methoxyphenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-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)-6-(2,3-dihydrothiophen-2-ylmethyl)-12-[(4-methoxyphenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (CID 70884603) is (6R,9S,12R,15S)-6-(2,3-dihydrothiophen-2-ylmethyl)-12-[(4-methoxyphenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-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)-6-(2,3-dihydrothiophen-2-ylmethyl)-12-[(4-methoxyphenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-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)-6-(2,3-dihydrothiophen-2-ylmethyl)-12-[(4-methoxyphenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is COc1ccc(C[C@H]2NC(=O)[C@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@@H](CC3CC=CS3)NC(=O)COc3ccc(cc3)C[C@@H](C(=O)O)NC2=O)cc1.

What is the InChIKey of (6R,9S,12R,15S)-6-(2,3-dihydrothiophen-2-ylmethyl)-12-[(4-methoxyphenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

The InChIKey is NFLQFKGVGJHBET-WVTOBUFGSA-N. The full InChI is InChI=1S/C43H44N4O8S/c1-54-32-17-11-28(12-18-32)23-36-41(50)47-38(43(52)53)24-29-13-19-33(20-14-29)55-26-39(48)44-37(25-34-8-5-21-56-34)42(51)46-35(40(49)45-36)22-27-9-15-31(16-10-27)30-6-3-2-4-7-30/h2-7,9-21,34-38H,8,22-26H2,1H3,(H,44,48)(H,45,49)(H,46,51)(H,47,50)(H,52,53)/t34?,35-,36+,37+,38-/m0/s1.

What are the key properties of (6R,9S,12R,15S)-6-(2,3-dihydrothiophen-2-ylmethyl)-12-[(4-methoxyphenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

(6R,9S,12R,15S)-6-(2,3-dihydrothiophen-2-ylmethyl)-12-[(4-methoxyphenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid has a molecular weight of 776.91 g/mol, XLogP of 4.22, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9S,12R,15S)-6-(2,3-dihydrothiophen-2-ylmethyl)-12-[(4-methoxyphenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is sourced from PubChem (CID 70884603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).