2-[[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-2-(3-amino-4-hydroxyphenyl)-1,2-dihydroxyethyl]-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]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium;2-[[(3S,6S,9S,11R,15S,18S,20R,21R,24S,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]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium

C128H173N15O34+2 — CID 162259656

About 2-[[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-2-(3-amino-4-hydroxyphenyl)-1,2-dihydroxyethyl]-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]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium;2-[[(3S,6S,9S,11R,15S,18S,20R,21R,24S,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]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium

2-[[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-2-(3-amino-4-hydroxyphenyl)-1,2-dihydroxyethyl]-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]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium;2-[[(3S,6S,9S,11R,15S,18S,20R,21R,24S,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]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium (PubChem CID 162259656) has the molecular formula C128H173N15O34+2 and a molecular weight of 2465.86 g/mol. Its IUPAC name is 2-[[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-2-(3-amino-4-hydroxyphenyl)-1,2-dihydroxyethyl]-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]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium;2-[[(3S,6S,9S,11R,15S,18S,20R,21R,24S,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]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-2-(3-amino-4-hydroxyphenyl)-1,2-dihydroxyethyl]-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]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium;2-[[(3S,6S,9S,11R,15S,18S,20R,21R,24S,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]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium
• PubChem CID: 162259656
• Molecular Formula: C128H173N15O34+2
• Molecular Weight: 2465.86 g/mol
• Exact Mass: 2464.23
• IUPAC Name: 2-[[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-2-(3-amino-4-hydroxyphenyl)-1,2-dihydroxyethyl]-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]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium;2-[[(3S,6S,9S,11R,15S,18S,20R,21R,24S,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]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium
• SMILES: CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](OCC[N+](C)(C)C)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(N)c5)CC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1.CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](OCC[N+](C)(C)C)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)CC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1
• InChI: InChI=1S/C64H86N8O17.C64H85N7O17/c1-8-9-10-26-88-44-22-19-40(20-23-44)38-13-11-37(12-14-38)39-15-17-41(18-16-39)58(82)66-47-31-51(78)62(89-27-25-72(5,6)7)69-61(85)54-55(79)34(2)32-71(54)64(87)53(36(4)74)67-59(83)45(57(81)56(80)42-21-24-49(76)46(65)28-42)30-50(77)48-29-43(75)33-70(48)63(86)52(35(3)73)68-60(47)84;1-8-9-10-28-87-46-25-21-41(22-26-46)39-13-11-38(12-14-39)40-15-17-43(18-16-40)58(81)65-48-32-51(77)62(88-29-27-71(5,6)7)68-61(84)54-55(78)35(2)33-70(54)64(86)53(37(4)73)66-59(82)47(57(80)56(79)42-19-23-44(74)24-20-42)31-50(76)49-30-45(75)34-69(49)63(85)52(36(3)72)67-60(48)83/h11-24,28,34-36,43,45,47-48,51-57,62,73-75,78-81H,8-10,25-27,29-33,65H2,1-7H3,(H4-,66,67,68,69,76,82,83,84,85);11-26,35-37,45,47-49,51-57,62,72-73,75,77-80H,8-10,27-34H2,1-7H3,(H4-,65,66,67,68,74,81,82,83,84)/p+2/t34-,35+,36+,43+,45-,47-,48-,51+,52-,53-,54-,55-,56-,57-,62+;35-,36+,37+,45+,47-,48-,49-,51+,52-,53-,54-,55-,56-,57-,62+/m00/s1
• InChIKey: ZZBHQRDAUDDDIQ-ZXKMLWCZSA-P
• XLogP: 1.37
• TPSA: 734.80 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 35
• Rotatable Bonds: 36
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2465.86
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-2-(3-amino-4-hydroxyphenyl)-1,2-dihydroxyethyl]-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]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium;2-[[(3S,6S,9S,11R,15S,18S,20R,21R,24S,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]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium?

The IUPAC name of 2-[[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-2-(3-amino-4-hydroxyphenyl)-1,2-dihydroxyethyl]-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]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium;2-[[(3S,6S,9S,11R,15S,18S,20R,21R,24S,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]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium (CID 162259656) is 2-[[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-2-(3-amino-4-hydroxyphenyl)-1,2-dihydroxyethyl]-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]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium;2-[[(3S,6S,9S,11R,15S,18S,20R,21R,24S,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]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium.

What is the SMILES notation for 2-[[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-2-(3-amino-4-hydroxyphenyl)-1,2-dihydroxyethyl]-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]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium;2-[[(3S,6S,9S,11R,15S,18S,20R,21R,24S,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]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium?

The canonical SMILES for 2-[[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-2-(3-amino-4-hydroxyphenyl)-1,2-dihydroxyethyl]-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]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium;2-[[(3S,6S,9S,11R,15S,18S,20R,21R,24S,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]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium is CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](OCC[N+](C)(C)C)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(N)c5)CC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1.CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](OCC[N+](C)(C)C)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)CC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1.

What is the InChIKey of 2-[[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-2-(3-amino-4-hydroxyphenyl)-1,2-dihydroxyethyl]-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]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium;2-[[(3S,6S,9S,11R,15S,18S,20R,21R,24S,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]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium?

The InChIKey is ZZBHQRDAUDDDIQ-ZXKMLWCZSA-P. The full InChI is InChI=1S/C64H86N8O17.C64H85N7O17/c1-8-9-10-26-88-44-22-19-40(20-23-44)38-13-11-37(12-14-38)39-15-17-41(18-16-39)58(82)66-47-31-51(78)62(89-27-25-72(5,6)7)69-61(85)54-55(79)34(2)32-71(54)64(87)53(36(4)74)67-59(83)45(57(81)56(80)42-21-24-49(76)46(65)28-42)30-50(77)48-29-43(75)33-70(48)63(86)52(35(3)73)68-60(47)84;1-8-9-10-28-87-46-25-21-41(22-26-46)39-13-11-38(12-14-39)40-15-17-43(18-16-40)58(81)65-48-32-51(77)62(88-29-27-71(5,6)7)68-61(84)54-55(78)35(2)33-70(54)64(86)53(37(4)73)66-59(82)47(57(80)56(79)42-19-23-44(74)24-20-42)31-50(76)49-30-45(75)34-69(49)63(85)52(36(3)72)67-60(48)83/h11-24,28,34-36,43,45,47-48,51-57,62,73-75,78-81H,8-10,25-27,29-33,65H2,1-7H3,(H4-,66,67,68,69,76,82,83,84,85);11-26,35-37,45,47-49,51-57,62,72-73,75,77-80H,8-10,27-34H2,1-7H3,(H4-,65,66,67,68,74,81,82,83,84)/p+2/t34-,35+,36+,43+,45-,47-,48-,51+,52-,53-,54-,55-,56-,57-,62+;35-,36+,37+,45+,47-,48-,49-,51+,52-,53-,54-,55-,56-,57-,62+/m00/s1.

What are the key properties of 2-[[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-2-(3-amino-4-hydroxyphenyl)-1,2-dihydroxyethyl]-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]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium;2-[[(3S,6S,9S,11R,15S,18S,20R,21R,24S,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]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium?

2-[[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-2-(3-amino-4-hydroxyphenyl)-1,2-dihydroxyethyl]-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]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium;2-[[(3S,6S,9S,11R,15S,18S,20R,21R,24S,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]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium has a molecular weight of 2465.86 g/mol, XLogP of 1.37, 36 rotatable bonds, 25 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-2-(3-amino-4-hydroxyphenyl)-1,2-dihydroxyethyl]-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]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium;2-[[(3S,6S,9S,11R,15S,18S,20R,21R,24S,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]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium is sourced from PubChem (CID 162259656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).