2-[[(11R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium

C64H87N8O15+ — CID 146260533

About 2-[[(11R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium

2-[[(11R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium (PubChem CID 146260533) has the molecular formula C64H87N8O15+ and a molecular weight of 1208.44 g/mol. Its IUPAC name is 2-[[(11R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(11R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium
• PubChem CID: 146260533
• Molecular Formula: C64H87N8O15+
• Molecular Weight: 1208.44 g/mol
• Exact Mass: 1207.63
• IUPAC Name: 2-[[(11R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium
• SMILES: CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)NC4CCC(OCC[N+](C)(C)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)NC(=O)C5C[C@@H](O)CN5C(=O)C(C(C)C)NC4=O)cc3)cc2)cc1
• InChI: InChI=1S/C64H86N8O15/c1-9-10-11-31-86-47-26-22-42(23-27-47)40-14-12-39(13-15-40)41-16-18-44(19-17-41)58(79)65-48-28-29-50(87-32-30-72(6,7)8)66-62(83)54-55(76)37(4)34-71(54)64(85)52(38(5)73)68-61(82)53(57(78)56(77)43-20-24-45(74)25-21-43)69-60(81)49-33-46(75)35-70(49)63(84)51(36(2)3)67-59(48)80/h12-27,36-38,46,48-57,73,75-78H,9-11,28-35H2,1-8H3,(H5-,65,66,67,68,69,74,79,80,81,82,83)/p+1/t37-,38+,46+,48?,49?,50?,51?,52?,53?,54?,55-,56-,57-/m0/s1
• InChIKey: APWXUWPXNULZPS-HYNSQQPWSA-O
• XLogP: 2.11
• TPSA: 325.96 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1208.44
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(11R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium?

The IUPAC name of 2-[[(11R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium (CID 146260533) is 2-[[(11R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium.

What is the SMILES notation for 2-[[(11R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium?

The canonical SMILES for 2-[[(11R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium is CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)NC4CCC(OCC[N+](C)(C)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)NC(=O)C5C[C@@H](O)CN5C(=O)C(C(C)C)NC4=O)cc3)cc2)cc1.

What is the InChIKey of 2-[[(11R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium?

The InChIKey is APWXUWPXNULZPS-HYNSQQPWSA-O. The full InChI is InChI=1S/C64H86N8O15/c1-9-10-11-31-86-47-26-22-42(23-27-47)40-14-12-39(13-15-40)41-16-18-44(19-17-41)58(79)65-48-28-29-50(87-32-30-72(6,7)8)66-62(83)54-55(76)37(4)34-71(54)64(85)52(38(5)73)68-61(82)53(57(78)56(77)43-20-24-45(74)25-21-43)69-60(81)49-33-46(75)35-70(49)63(84)51(36(2)3)67-59(48)80/h12-27,36-38,46,48-57,73,75-78H,9-11,28-35H2,1-8H3,(H5-,65,66,67,68,69,74,79,80,81,82,83)/p+1/t37-,38+,46+,48?,49?,50?,51?,52?,53?,54?,55-,56-,57-/m0/s1.

What are the key properties of 2-[[(11R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium?

2-[[(11R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium has a molecular weight of 1208.44 g/mol, XLogP of 2.11, 18 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(11R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium is sourced from PubChem (CID 146260533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).