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

C63H86N9O16+ — CID 154980218

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

2-[[(11R,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]amino]ethyl-trimethylazanium (PubChem CID 154980218) has the molecular formula C63H86N9O16+ and a molecular weight of 1225.43 g/mol. Its IUPAC name is 2-[[(11R,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]amino]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(11R,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]amino]ethyl-trimethylazanium
• PubChem CID: 154980218
• Molecular Formula: C63H86N9O16+
• Molecular Weight: 1225.43 g/mol
• Exact Mass: 1224.62
• IUPAC Name: 2-[[(11R,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]amino]ethyl-trimethylazanium
• SMILES: CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)NC4C[C@@H](O)C(NCC[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@@H](C)O)NC4=O)cc3)cc2)cc1
• InChI: InChI=1S/C63H85N9O16/c1-8-9-10-29-88-45-25-21-40(22-26-45)38-13-11-37(12-14-38)39-15-17-42(18-16-39)57(81)65-46-31-48(77)56(64-27-28-72(5,6)7)69-61(85)52-53(78)34(2)32-71(52)63(87)50(36(4)74)67-60(84)51(55(80)54(79)41-19-23-43(75)24-20-41)68-59(83)47-30-44(76)33-70(47)62(86)49(35(3)73)66-58(46)82/h11-26,34-36,44,46-56,64,73-74,76-80H,8-10,27-33H2,1-7H3,(H5-,65,66,67,68,69,75,81,82,83,84,85)/p+1/t34-,35+,36+,44+,46?,47?,48+,49?,50?,51?,52?,53-,54-,55-,56?/m0/s1
• InChIKey: FINIYUGYMJWJSJ-MOXQCMSGSA-O
• XLogP: -0.62
• TPSA: 369.22 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.43
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

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

The IUPAC name of 2-[[(11R,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]amino]ethyl-trimethylazanium (CID 154980218) is 2-[[(11R,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]amino]ethyl-trimethylazanium.

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

The canonical SMILES for 2-[[(11R,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]amino]ethyl-trimethylazanium is CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)NC4C[C@@H](O)C(NCC[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@@H](C)O)NC4=O)cc3)cc2)cc1.

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

The InChIKey is FINIYUGYMJWJSJ-MOXQCMSGSA-O. The full InChI is InChI=1S/C63H85N9O16/c1-8-9-10-29-88-45-25-21-40(22-26-45)38-13-11-37(12-14-38)39-15-17-42(18-16-39)57(81)65-46-31-48(77)56(64-27-28-72(5,6)7)69-61(85)52-53(78)34(2)32-71(52)63(87)50(36(4)74)67-60(84)51(55(80)54(79)41-19-23-43(75)24-20-41)68-59(83)47-30-44(76)33-70(47)62(86)49(35(3)73)66-58(46)82/h11-26,34-36,44,46-56,64,73-74,76-80H,8-10,27-33H2,1-7H3,(H5-,65,66,67,68,69,75,81,82,83,84,85)/p+1/t34-,35+,36+,44+,46?,47?,48+,49?,50?,51?,52?,53-,54-,55-,56?/m0/s1.

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

2-[[(11R,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]amino]ethyl-trimethylazanium has a molecular weight of 1225.43 g/mol, XLogP of -0.62, 18 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(11R,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]amino]ethyl-trimethylazanium is sourced from PubChem (CID 154980218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).