4-[4-(4-methoxyphenyl)phenyl]-N-[11,20,25-trihydroxy-3,15-bis(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide

C54H65N7O15 — CID 59078208

About 4-[4-(4-methoxyphenyl)phenyl]-N-[11,20,25-trihydroxy-3,15-bis(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide

4-[4-(4-methoxyphenyl)phenyl]-N-[11,20,25-trihydroxy-3,15-bis(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide (PubChem CID 59078208) has the molecular formula C54H65N7O15 and a molecular weight of 1052.15 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)phenyl]-N-[11,20,25-trihydroxy-3,15-bis(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-(4-methoxyphenyl)phenyl]-N-[11,20,25-trihydroxy-3,15-bis(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide
• PubChem CID: 59078208
• Molecular Formula: C54H65N7O15
• Molecular Weight: 1052.15 g/mol
• Exact Mass: 1051.45
• IUPAC Name: 4-[4-(4-methoxyphenyl)phenyl]-N-[11,20,25-trihydroxy-3,15-bis(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide
• SMILES: COc1ccc(-c2ccc(-c3ccc(C(=O)NC4CC(O)CNC(=O)C5C(O)C(C)CN5C(=O)C(C(C)O)NC(=O)C(C(O)Cc5ccc(O)cc5)NC(=O)C5CC(O)CN5C(=O)C(C(C)O)NC4=O)cc3)cc2)cc1
• InChI: InChI=1S/C54H65N7O15/c1-27-25-61-46(47(27)68)52(73)55-24-37(65)22-40(56-48(69)35-13-11-33(12-14-35)31-7-9-32(10-8-31)34-15-19-39(76-4)20-16-34)49(70)57-43(28(2)62)53(74)60-26-38(66)23-41(60)50(71)59-45(51(72)58-44(29(3)63)54(61)75)42(67)21-30-5-17-36(64)18-6-30/h5-20,27-29,37-38,40-47,62-68H,21-26H2,1-4H3,(H,55,73)(H,56,69)(H,57,70)(H,58,72)(H,59,71)
• InChIKey: KDCJXBDEZDTMQL-UHFFFAOYSA-N
• XLogP: -1.30
• TPSA: 336.96 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.15
LogP ≤ 5	-1.30
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)phenyl]-N-[11,20,25-trihydroxy-3,15-bis(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide?

The IUPAC name of 4-[4-(4-methoxyphenyl)phenyl]-N-[11,20,25-trihydroxy-3,15-bis(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide (CID 59078208) is 4-[4-(4-methoxyphenyl)phenyl]-N-[11,20,25-trihydroxy-3,15-bis(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide.

What is the SMILES notation for 4-[4-(4-methoxyphenyl)phenyl]-N-[11,20,25-trihydroxy-3,15-bis(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide?

The canonical SMILES for 4-[4-(4-methoxyphenyl)phenyl]-N-[11,20,25-trihydroxy-3,15-bis(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide is COc1ccc(-c2ccc(-c3ccc(C(=O)NC4CC(O)CNC(=O)C5C(O)C(C)CN5C(=O)C(C(C)O)NC(=O)C(C(O)Cc5ccc(O)cc5)NC(=O)C5CC(O)CN5C(=O)C(C(C)O)NC4=O)cc3)cc2)cc1.

What is the InChIKey of 4-[4-(4-methoxyphenyl)phenyl]-N-[11,20,25-trihydroxy-3,15-bis(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide?

The InChIKey is KDCJXBDEZDTMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H65N7O15/c1-27-25-61-46(47(27)68)52(73)55-24-37(65)22-40(56-48(69)35-13-11-33(12-14-35)31-7-9-32(10-8-31)34-15-19-39(76-4)20-16-34)49(70)57-43(28(2)62)53(74)60-26-38(66)23-41(60)50(71)59-45(51(72)58-44(29(3)63)54(61)75)42(67)21-30-5-17-36(64)18-6-30/h5-20,27-29,37-38,40-47,62-68H,21-26H2,1-4H3,(H,55,73)(H,56,69)(H,57,70)(H,58,72)(H,59,71).

What are the key properties of 4-[4-(4-methoxyphenyl)phenyl]-N-[11,20,25-trihydroxy-3,15-bis(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide?

4-[4-(4-methoxyphenyl)phenyl]-N-[11,20,25-trihydroxy-3,15-bis(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide has a molecular weight of 1052.15 g/mol, XLogP of -1.30, 10 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-methoxyphenyl)phenyl]-N-[11,20,25-trihydroxy-3,15-bis(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide is sourced from PubChem (CID 59078208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).