N-[[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]methyl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

C59H75N7O17 — CID 10011519

About N-[[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]methyl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

N-[[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]methyl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide (PubChem CID 10011519) has the molecular formula C59H75N7O17 and a molecular weight of 1154.28 g/mol. Its IUPAC name is N-[[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]methyl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]methyl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
• PubChem CID: 10011519
• Molecular Formula: C59H75N7O17
• Molecular Weight: 1154.28 g/mol
• Exact Mass: 1153.52
• IUPAC Name: N-[[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]methyl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
• SMILES: CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)NCC4CC(O)C(O)NC(=O)C5C(O)C(C)CN5C(=O)C(C(C)O)NC(=O)C(C(O)C(O)c5ccc(O)cc5)NC(=O)C5CC(O)CN5C(=O)C(C(C)O)NC4=O)cc3)cc2)cc1
• InChI: InChI=1S/C59H75N7O17/c1-5-6-7-24-83-42-22-18-36(19-23-42)34-10-8-33(9-11-34)35-12-14-38(15-13-35)52(75)60-27-39-25-44(71)55(78)64-57(80)48-49(72)30(2)28-66(48)59(82)46(32(4)68)62-56(79)47(51(74)50(73)37-16-20-40(69)21-17-37)63-54(77)43-26-41(70)29-65(43)58(81)45(31(3)67)61-53(39)76/h8-23,30-32,39,41,43-51,55,67-74,78H,5-7,24-29H2,1-4H3,(H,60,75)(H,61,76)(H,62,79)(H,63,77)(H,64,80)
• InChIKey: WFPWADGNERGZJF-UHFFFAOYSA-N
• XLogP: -0.68
• TPSA: 377.42 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.28
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]methyl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?

The IUPAC name of N-[[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]methyl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide (CID 10011519) is N-[[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]methyl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide.

What is the SMILES notation for N-[[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]methyl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?

The canonical SMILES for N-[[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]methyl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide is CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)NCC4CC(O)C(O)NC(=O)C5C(O)C(C)CN5C(=O)C(C(C)O)NC(=O)C(C(O)C(O)c5ccc(O)cc5)NC(=O)C5CC(O)CN5C(=O)C(C(C)O)NC4=O)cc3)cc2)cc1.

What is the InChIKey of N-[[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]methyl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?

The InChIKey is WFPWADGNERGZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H75N7O17/c1-5-6-7-24-83-42-22-18-36(19-23-42)34-10-8-33(9-11-34)35-12-14-38(15-13-35)52(75)60-27-39-25-44(71)55(78)64-57(80)48-49(72)30(2)28-66(48)59(82)46(32(4)68)62-56(79)47(51(74)50(73)37-16-20-40(69)21-17-37)63-54(77)43-26-41(70)29-65(43)58(81)45(31(3)67)61-53(39)76/h8-23,30-32,39,41,43-51,55,67-74,78H,5-7,24-29H2,1-4H3,(H,60,75)(H,61,76)(H,62,79)(H,63,77)(H,64,80).

What are the key properties of N-[[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]methyl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?

N-[[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]methyl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide has a molecular weight of 1154.28 g/mol, XLogP of -0.68, 15 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]methyl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide is sourced from PubChem (CID 10011519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).