N-[(11R,20R,21R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-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]-4-[4-(4-hexylphenyl)phenyl]benzamide

C59H75N7O16 — CID 87277186

About N-[(11R,20R,21R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-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]-4-[4-(4-hexylphenyl)phenyl]benzamide

N-[(11R,20R,21R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-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]-4-[4-(4-hexylphenyl)phenyl]benzamide (PubChem CID 87277186) has the molecular formula C59H75N7O16 and a molecular weight of 1138.28 g/mol. Its IUPAC name is N-[(11R,20R,21R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-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]-4-[4-(4-hexylphenyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(11R,20R,21R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-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]-4-[4-(4-hexylphenyl)phenyl]benzamide
• PubChem CID: 87277186
• Molecular Formula: C59H75N7O16
• Molecular Weight: 1138.28 g/mol
• Exact Mass: 1137.53
• IUPAC Name: N-[(11R,20R,21R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-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]-4-[4-(4-hexylphenyl)phenyl]benzamide
• SMILES: CCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)NC4C[C@@H](O)[C@@H](O)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)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)cc2)cc1
• InChI: InChI=1S/C59H75N7O16/c1-5-6-7-8-9-33-10-12-34(13-11-33)35-14-16-36(17-15-35)37-18-20-39(21-19-37)52(75)60-42-27-44(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)38-22-24-40(69)25-23-38)63-54(77)43-26-41(70)29-65(43)58(81)45(31(3)67)61-53(42)76/h10-25,30-32,41-51,55,67-74,78H,5-9,26-29H2,1-4H3,(H,60,75)(H,61,76)(H,62,79)(H,63,77)(H,64,80)/t30-,31+,32+,41+,42?,43?,44+,45?,46?,47?,48?,49-,50-,51-,55+/m0/s1
• InChIKey: SXZCYFRUINKCIX-KSISENLRSA-N
• XLogP: -0.37
• TPSA: 368.19 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.28
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(11R,20R,21R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-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]-4-[4-(4-hexylphenyl)phenyl]benzamide?

The IUPAC name of N-[(11R,20R,21R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-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]-4-[4-(4-hexylphenyl)phenyl]benzamide (CID 87277186) is N-[(11R,20R,21R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-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]-4-[4-(4-hexylphenyl)phenyl]benzamide.

What is the SMILES notation for N-[(11R,20R,21R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-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]-4-[4-(4-hexylphenyl)phenyl]benzamide?

The canonical SMILES for N-[(11R,20R,21R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-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]-4-[4-(4-hexylphenyl)phenyl]benzamide is CCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)NC4C[C@@H](O)[C@@H](O)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)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)cc2)cc1.

What is the InChIKey of N-[(11R,20R,21R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-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]-4-[4-(4-hexylphenyl)phenyl]benzamide?

The InChIKey is SXZCYFRUINKCIX-KSISENLRSA-N. The full InChI is InChI=1S/C59H75N7O16/c1-5-6-7-8-9-33-10-12-34(13-11-33)35-14-16-36(17-15-35)37-18-20-39(21-19-37)52(75)60-42-27-44(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)38-22-24-40(69)25-23-38)63-54(77)43-26-41(70)29-65(43)58(81)45(31(3)67)61-53(42)76/h10-25,30-32,41-51,55,67-74,78H,5-9,26-29H2,1-4H3,(H,60,75)(H,61,76)(H,62,79)(H,63,77)(H,64,80)/t30-,31+,32+,41+,42?,43?,44+,45?,46?,47?,48?,49-,50-,51-,55+/m0/s1.

What are the key properties of N-[(11R,20R,21R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-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]-4-[4-(4-hexylphenyl)phenyl]benzamide?

N-[(11R,20R,21R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-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]-4-[4-(4-hexylphenyl)phenyl]benzamide has a molecular weight of 1138.28 g/mol, XLogP of -0.37, 14 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(11R,20R,21R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-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]-4-[4-(4-hexylphenyl)phenyl]benzamide is sourced from PubChem (CID 87277186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).