N-[(11R,18S,20R,21R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-21,26-dimethyl-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide;2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol

C75H108N6O24 — CID 157180621

About N-[(11R,18S,20R,21R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-21,26-dimethyl-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide;2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol

N-[(11R,18S,20R,21R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-21,26-dimethyl-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide;2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol (PubChem CID 157180621) has the molecular formula C75H108N6O24 and a molecular weight of 1477.71 g/mol. Its IUPAC name is N-[(11R,18S,20R,21R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-21,26-dimethyl-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide;2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol.

Molecular Properties

• Compound Name: N-[(11R,18S,20R,21R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-21,26-dimethyl-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide;2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
• PubChem CID: 157180621
• Molecular Formula: C75H108N6O24
• Molecular Weight: 1477.71 g/mol
• Exact Mass: 1476.74
• IUPAC Name: N-[(11R,18S,20R,21R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-21,26-dimethyl-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide;2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
• SMILES: CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](C)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@@H](C)O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)cc5)CC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)cc2)cc1.COCCOCCOCCOCCOCCOCCOCCO
• InChI: InChI=1S/C60H76N6O16.C15H32O8/c1-6-7-8-25-82-43-23-19-38(20-24-43)36-11-9-35(10-12-36)37-13-15-40(16-14-37)55(76)62-45-28-47(71)32(3)61-58(79)51-52(73)31(2)29-66(51)60(81)50(34(5)68)63-56(77)44(54(75)53(74)39-17-21-41(69)22-18-39)27-48(72)46-26-42(70)30-65(46)59(80)49(33(4)67)64-57(45)78;1-17-4-5-19-8-9-21-12-13-23-15-14-22-11-10-20-7-6-18-3-2-16/h9-24,31-34,42,44-47,49-54,67-71,73-75H,6-8,25-30H2,1-5H3,(H,61,79)(H,62,76)(H,63,77)(H,64,78);16H,2-15H2,1H3/t31-,32+,33+,34+,42+,44?,45-,46?,47+,49?,50?,51?,52-,53-,54-;/m0./s1
• InChIKey: AONKECQIRVELRG-YQIYRIOESA-N
• XLogP: 0.96
• TPSA: 430.00 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 34
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1477.71
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(11R,18S,20R,21R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-21,26-dimethyl-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide;2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol?

The IUPAC name of N-[(11R,18S,20R,21R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-21,26-dimethyl-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide;2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol (CID 157180621) is N-[(11R,18S,20R,21R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-21,26-dimethyl-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide;2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol.

What is the SMILES notation for N-[(11R,18S,20R,21R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-21,26-dimethyl-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide;2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol?

The canonical SMILES for N-[(11R,18S,20R,21R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-21,26-dimethyl-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide;2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol is CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](C)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@@H](C)O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)cc5)CC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)cc2)cc1.COCCOCCOCCOCCOCCOCCOCCO.

What is the InChIKey of N-[(11R,18S,20R,21R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-21,26-dimethyl-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide;2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol?

The InChIKey is AONKECQIRVELRG-YQIYRIOESA-N. The full InChI is InChI=1S/C60H76N6O16.C15H32O8/c1-6-7-8-25-82-43-23-19-38(20-24-43)36-11-9-35(10-12-36)37-13-15-40(16-14-37)55(76)62-45-28-47(71)32(3)61-58(79)51-52(73)31(2)29-66(51)60(81)50(34(5)68)63-56(77)44(54(75)53(74)39-17-21-41(69)22-18-39)27-48(72)46-26-42(70)30-65(46)59(80)49(33(4)67)64-57(45)78;1-17-4-5-19-8-9-21-12-13-23-15-14-22-11-10-20-7-6-18-3-2-16/h9-24,31-34,42,44-47,49-54,67-71,73-75H,6-8,25-30H2,1-5H3,(H,61,79)(H,62,76)(H,63,77)(H,64,78);16H,2-15H2,1H3/t31-,32+,33+,34+,42+,44?,45-,46?,47+,49?,50?,51?,52-,53-,54-;/m0./s1.

What are the key properties of N-[(11R,18S,20R,21R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-21,26-dimethyl-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide;2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol?

N-[(11R,18S,20R,21R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-21,26-dimethyl-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide;2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol has a molecular weight of 1477.71 g/mol, XLogP of 0.96, 34 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(11R,18S,20R,21R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-21,26-dimethyl-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide;2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol is sourced from PubChem (CID 157180621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).