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

C44H42N2O8S — CID 159495921

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

(6S,9S,12S,15R)-12-[(4-hydroxyphenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (PubChem CID 159495921) has the molecular formula C44H42N2O8S and a molecular weight of 758.89 g/mol. Its IUPAC name is (6S,9S,12S,15R)-12-[(4-hydroxyphenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.

Molecular Properties

• Compound Name: (6S,9S,12S,15R)-12-[(4-hydroxyphenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
• PubChem CID: 159495921
• Molecular Formula: C44H42N2O8S
• Molecular Weight: 758.89 g/mol
• Exact Mass: 758.27
• IUPAC Name: (6S,9S,12S,15R)-12-[(4-hydroxyphenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
• SMILES: O=C1COc2ccc(cc2)C[C@@H](C(=O)O)CC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2cccs2)C1
• InChI: InChI=1S/C44H42N2O8S/c47-35-16-10-30(11-17-35)22-39-41(49)26-34(44(52)53)21-28-12-18-37(19-13-28)54-27-36(48)24-33(25-38-7-4-20-55-38)42(50)46-40(43(51)45-39)23-29-8-14-32(15-9-29)31-5-2-1-3-6-31/h1-20,33-34,39-40,47H,21-27H2,(H,45,51)(H,46,50)(H,52,53)/t33-,34+,39-,40-/m0/s1
• InChIKey: LYTYFGNMJIKVLM-SVNOZOSCSA-N
• XLogP: 5.99
• TPSA: 159.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.89
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (6S,9S,12S,15R)-12-[(4-hydroxyphenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (CID 159495921) is (6S,9S,12S,15R)-12-[(4-hydroxyphenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.

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

The canonical SMILES for (6S,9S,12S,15R)-12-[(4-hydroxyphenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is O=C1COc2ccc(cc2)C[C@@H](C(=O)O)CC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2cccs2)C1.

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

The InChIKey is LYTYFGNMJIKVLM-SVNOZOSCSA-N. The full InChI is InChI=1S/C44H42N2O8S/c47-35-16-10-30(11-17-35)22-39-41(49)26-34(44(52)53)21-28-12-18-37(19-13-28)54-27-36(48)24-33(25-38-7-4-20-55-38)42(50)46-40(43(51)45-39)23-29-8-14-32(15-9-29)31-5-2-1-3-6-31/h1-20,33-34,39-40,47H,21-27H2,(H,45,51)(H,46,50)(H,52,53)/t33-,34+,39-,40-/m0/s1.

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

(6S,9S,12S,15R)-12-[(4-hydroxyphenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid has a molecular weight of 758.89 g/mol, XLogP of 5.99, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,12S,15R)-12-[(4-hydroxyphenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is sourced from PubChem (CID 159495921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).