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

C47H47N5O8 — CID 70884721

IUPAC(8R,11S,14R,17S)-14-benzyl-11-[[4-(3-hydroxyphenyl)phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESO=C1CCC(=O)N[C@H](CCc2ccccc2)C(=O)N[C@@H](Cc2ccc(-c3cccc(O)c3)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)N1
InChIInChI=1S/C47H47N5O8/c53-37-13-7-12-35(29-37)34-19-14-32(15-20-34)27-40-45(57)51-39(26-31-10-5-2-6-11-31)46(58)52-41(47(59)60)28-33-16-21-36(22-17-33)48-42(54)24-25-43(55)49-38(44(56)50-40)23-18-30-8-3-1-4-9-30/h1-17,19-22,29,38-41,53H,18,23-28H2,(H,48,54)(H,49,55)(H,50,56)(H,51,57)(H,52,58)(H,59,60)/t38-,39-,40+,41+/m1/s1
InChIKeyMMFOCLJGVSLNKU-BHTPUMDESA-N
MW809.92 g/mol
LogP4.48
Rot. Bonds9

About (8R,11S,14R,17S)-14-benzyl-11-[[4-(3-hydroxyphenyl)phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

(8R,11S,14R,17S)-14-benzyl-11-[[4-(3-hydroxyphenyl)phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 70884721) has the molecular formula C47H47N5O8 and a molecular weight of 809.92 g/mol. Its IUPAC name is (8R,11S,14R,17S)-14-benzyl-11-[[4-(3-hydroxyphenyl)phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

Molecular Properties

Compound Name(8R,11S,14R,17S)-14-benzyl-11-[[4-(3-hydroxyphenyl)phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
PubChem CID70884721
Molecular FormulaC47H47N5O8
Molecular Weight809.92 g/mol
Exact Mass809.34
IUPAC Name(8R,11S,14R,17S)-14-benzyl-11-[[4-(3-hydroxyphenyl)phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESO=C1CCC(=O)N[C@H](CCc2ccccc2)C(=O)N[C@@H](Cc2ccc(-c3cccc(O)c3)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)N1
InChIInChI=1S/C47H47N5O8/c53-37-13-7-12-35(29-37)34-19-14-32(15-20-34)27-40-45(57)51-39(26-31-10-5-2-6-11-31)46(58)52-41(47(59)60)28-33-16-21-36(22-17-33)48-42(54)24-25-43(55)49-38(44(56)50-40)23-18-30-8-3-1-4-9-30/h1-17,19-22,29,38-41,53H,18,23-28H2,(H,48,54)(H,49,55)(H,50,56)(H,51,57)(H,52,58)(H,59,60)/t38-,39-,40+,41+/m1/s1
InChIKeyMMFOCLJGVSLNKU-BHTPUMDESA-N
XLogP4.48
TPSA203.03 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.92
LogP ≤ 54.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (8R,11S,14R,17S)-14-benzyl-11-[[4-(3-hydroxyphenyl)phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,11S,14R,17S)-14-benzyl-11-[[4-(3-hydroxyphenyl)phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The IUPAC name of (8R,11S,14R,17S)-14-benzyl-11-[[4-(3-hydroxyphenyl)phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 70884721) is (8R,11S,14R,17S)-14-benzyl-11-[[4-(3-hydroxyphenyl)phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-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,14R,17S)-14-benzyl-11-[[4-(3-hydroxyphenyl)phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The canonical SMILES for (8R,11S,14R,17S)-14-benzyl-11-[[4-(3-hydroxyphenyl)phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is O=C1CCC(=O)N[C@H](CCc2ccccc2)C(=O)N[C@@H](Cc2ccc(-c3cccc(O)c3)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)N1.
What is the InChIKey of (8R,11S,14R,17S)-14-benzyl-11-[[4-(3-hydroxyphenyl)phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The InChIKey is MMFOCLJGVSLNKU-BHTPUMDESA-N. The full InChI is InChI=1S/C47H47N5O8/c53-37-13-7-12-35(29-37)34-19-14-32(15-20-34)27-40-45(57)51-39(26-31-10-5-2-6-11-31)46(58)52-41(47(59)60)28-33-16-21-36(22-17-33)48-42(54)24-25-43(55)49-38(44(56)50-40)23-18-30-8-3-1-4-9-30/h1-17,19-22,29,38-41,53H,18,23-28H2,(H,48,54)(H,49,55)(H,50,56)(H,51,57)(H,52,58)(H,59,60)/t38-,39-,40+,41+/m1/s1.
What are the key properties of (8R,11S,14R,17S)-14-benzyl-11-[[4-(3-hydroxyphenyl)phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
(8R,11S,14R,17S)-14-benzyl-11-[[4-(3-hydroxyphenyl)phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 809.92 g/mol, XLogP of 4.48, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,11S,14R,17S)-14-benzyl-11-[[4-(3-hydroxyphenyl)phenyl]methyl]-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 70884721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).