2-[[(3S,6S,9S,11R,15S,18R,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-[2-oxo-2-[4-[4-(4-pentoxyphenyl)phenyl]phenyl]ethyl]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-ethyl-dimethylazanium

C66H89N6O17+ — CID 149258892

IUPAC2-[[(3S,6S,9S,11R,15S,18R,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-[2-oxo-2-[4-[4-(4-pentoxyphenyl)phenyl]phenyl]ethyl]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-ethyl-dimethylazanium
SMILESCCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)C[C@H]4C[C@@H](O)[C@@H](OCC[N+](C)(C)CC)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
InChIInChI=1S/C66H88N6O17/c1-8-10-11-29-88-49-26-22-43(23-27-49)41-14-12-40(13-15-41)42-16-18-44(19-17-42)52(77)31-46-32-54(79)64(89-30-28-72(6,7)9-2)69-63(85)57-58(80)37(3)35-71(57)66(87)56(39(5)74)68-62(84)50(60(82)59(81)45-20-24-47(75)25-21-45)34-53(78)51-33-48(76)36-70(51)65(86)55(38(4)73)67-61(46)83/h12-27,37-39,46,48,50-51,54-60,64,73-74,76,79-82H,8-11,28-36H2,1-7H3,(H3-,67,68,69,75,83,84,85)/p+1/t37-,38+,39+,46-,48+,50-,51-,54+,55-,56-,57-,58-,59-,60-,64+/m0/s1
InChIKeyXOVYLNAOTSGGIR-WLMZLFTISA-O
MW1238.46 g/mol
LogP2.37
Rot. Bonds20

About 2-[[(3S,6S,9S,11R,15S,18R,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-[2-oxo-2-[4-[4-(4-pentoxyphenyl)phenyl]phenyl]ethyl]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-ethyl-dimethylazanium

2-[[(3S,6S,9S,11R,15S,18R,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-[2-oxo-2-[4-[4-(4-pentoxyphenyl)phenyl]phenyl]ethyl]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-ethyl-dimethylazanium (PubChem CID 149258892) has the molecular formula C66H89N6O17+ and a molecular weight of 1238.46 g/mol. Its IUPAC name is 2-[[(3S,6S,9S,11R,15S,18R,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-[2-oxo-2-[4-[4-(4-pentoxyphenyl)phenyl]phenyl]ethyl]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[(3S,6S,9S,11R,15S,18R,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-[2-oxo-2-[4-[4-(4-pentoxyphenyl)phenyl]phenyl]ethyl]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-ethyl-dimethylazanium
PubChem CID149258892
Molecular FormulaC66H89N6O17+
Molecular Weight1238.46 g/mol
Exact Mass1237.63
IUPAC Name2-[[(3S,6S,9S,11R,15S,18R,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-[2-oxo-2-[4-[4-(4-pentoxyphenyl)phenyl]phenyl]ethyl]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-ethyl-dimethylazanium
SMILESCCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)C[C@H]4C[C@@H](O)[C@@H](OCC[N+](C)(C)CC)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
InChIInChI=1S/C66H88N6O17/c1-8-10-11-29-88-49-26-22-43(23-27-49)41-14-12-40(13-15-41)42-16-18-44(19-17-42)52(77)31-46-32-54(79)64(89-30-28-72(6,7)9-2)69-63(85)57-58(80)37(3)35-71(57)66(87)56(39(5)74)68-62(84)50(60(82)59(81)45-20-24-47(75)25-21-45)34-53(78)51-33-48(76)36-70(51)65(86)55(38(4)73)67-61(46)83/h12-27,37-39,46,48,50-51,54-60,64,73-74,76,79-82H,8-11,28-36H2,1-7H3,(H3-,67,68,69,75,83,84,85)/p+1/t37-,38+,39+,46-,48+,50-,51-,54+,55-,56-,57-,58-,59-,60-,64+/m0/s1
InChIKeyXOVYLNAOTSGGIR-WLMZLFTISA-O
XLogP2.37
TPSA342.36 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001238.46
LogP ≤ 52.37
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[[(3S,6S,9S,11R,15S,18R,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-[2-oxo-2-[4-[4-(4-pentoxyphenyl)phenyl]phenyl]ethyl]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-ethyl-dimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,6S,9S,11R,15S,18R,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-[2-oxo-2-[4-[4-(4-pentoxyphenyl)phenyl]phenyl]ethyl]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-ethyl-dimethylazanium?
The IUPAC name of 2-[[(3S,6S,9S,11R,15S,18R,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-[2-oxo-2-[4-[4-(4-pentoxyphenyl)phenyl]phenyl]ethyl]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-ethyl-dimethylazanium (CID 149258892) is 2-[[(3S,6S,9S,11R,15S,18R,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-[2-oxo-2-[4-[4-(4-pentoxyphenyl)phenyl]phenyl]ethyl]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-ethyl-dimethylazanium.
What is the SMILES notation for 2-[[(3S,6S,9S,11R,15S,18R,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-[2-oxo-2-[4-[4-(4-pentoxyphenyl)phenyl]phenyl]ethyl]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-ethyl-dimethylazanium?
The canonical SMILES for 2-[[(3S,6S,9S,11R,15S,18R,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-[2-oxo-2-[4-[4-(4-pentoxyphenyl)phenyl]phenyl]ethyl]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-ethyl-dimethylazanium is CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)C[C@H]4C[C@@H](O)[C@@H](OCC[N+](C)(C)CC)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,18R,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-[2-oxo-2-[4-[4-(4-pentoxyphenyl)phenyl]phenyl]ethyl]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-ethyl-dimethylazanium?
The InChIKey is XOVYLNAOTSGGIR-WLMZLFTISA-O. The full InChI is InChI=1S/C66H88N6O17/c1-8-10-11-29-88-49-26-22-43(23-27-49)41-14-12-40(13-15-41)42-16-18-44(19-17-42)52(77)31-46-32-54(79)64(89-30-28-72(6,7)9-2)69-63(85)57-58(80)37(3)35-71(57)66(87)56(39(5)74)68-62(84)50(60(82)59(81)45-20-24-47(75)25-21-45)34-53(78)51-33-48(76)36-70(51)65(86)55(38(4)73)67-61(46)83/h12-27,37-39,46,48,50-51,54-60,64,73-74,76,79-82H,8-11,28-36H2,1-7H3,(H3-,67,68,69,75,83,84,85)/p+1/t37-,38+,39+,46-,48+,50-,51-,54+,55-,56-,57-,58-,59-,60-,64+/m0/s1.
What are the key properties of 2-[[(3S,6S,9S,11R,15S,18R,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-[2-oxo-2-[4-[4-(4-pentoxyphenyl)phenyl]phenyl]ethyl]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-ethyl-dimethylazanium?
2-[[(3S,6S,9S,11R,15S,18R,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-[2-oxo-2-[4-[4-(4-pentoxyphenyl)phenyl]phenyl]ethyl]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-ethyl-dimethylazanium has a molecular weight of 1238.46 g/mol, XLogP of 2.37, 20 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,6S,9S,11R,15S,18R,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-[2-oxo-2-[4-[4-(4-pentoxyphenyl)phenyl]phenyl]ethyl]-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-ethyl-dimethylazanium is sourced from PubChem (CID 149258892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).