2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate;3-(3-methoxypropoxy)propyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate

C191H344N4O23 — CID 159021993

IUPAC2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate;3-(3-methoxypropoxy)propyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate
SMILESCCCCCCCCC(CCCCCCCCC(=O)NCCNC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1)C(CCCCCCCC)CCCCCCCCC(=O)OCCCOCCCOC.CCCCCCCCC(CCCCCCCCC(=O)NCCNC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1)C(CCCCCCCC)CCCCCCCCC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C98H172N2O12.C93H172N2O11/c1-9-13-17-21-33-45-57-83(85(59-47-35-23-19-15-11-3)63-51-39-27-31-43-55-67-93(103)111-81-79-109-89-73-69-87(70-74-89)95(105)97(5,6)107)61-49-37-25-29-41-53-65-91(101)99-77-78-100-92(102)66-54-42-30-26-38-50-62-84(58-46-34-22-18-14-10-2)86(60-48-36-24-20-16-12-4)64-52-40-28-32-44-56-68-94(104)112-82-80-110-90-75-71-88(72-76-90)96(106)98(7,8)108;1-8-12-16-20-32-44-58-82(84(60-46-34-22-18-14-10-3)64-50-38-26-30-42-54-68-90(98)105-79-57-78-103-77-56-76-102-7)62-48-36-24-28-40-52-66-88(96)94-74-75-95-89(97)67-53-41-29-25-37-49-63-83(59-45-33-21-17-13-9-2)85(61-47-35-23-19-15-11-4)65-51-39-27-31-43-55-69-91(99)106-81-80-104-87-72-70-86(71-73-87)92(100)93(5,6)101/h69-76,83-86,107-108H,9-68,77-82H2,1-8H3,(H,99,101)(H,100,102);70-73,82-85,101H,8-69,74-81H2,1-7H3,(H,94,96)(H,95,97)
InChIKeyJTUUPIUYTSOGQG-UHFFFAOYSA-N
MW3064.86 g/mol
LogP52.05
Rot. Bonds164

About 2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate;3-(3-methoxypropoxy)propyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate

2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate;3-(3-methoxypropoxy)propyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate (PubChem CID 159021993) has the molecular formula C191H344N4O23 and a molecular weight of 3064.86 g/mol. Its IUPAC name is 2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate;3-(3-methoxypropoxy)propyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate.

Molecular Properties

Compound Name2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate;3-(3-methoxypropoxy)propyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate
PubChem CID159021993
Molecular FormulaC191H344N4O23
Molecular Weight3064.86 g/mol
Exact Mass3062.59
IUPAC Name2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate;3-(3-methoxypropoxy)propyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate
SMILESCCCCCCCCC(CCCCCCCCC(=O)NCCNC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1)C(CCCCCCCC)CCCCCCCCC(=O)OCCCOCCCOC.CCCCCCCCC(CCCCCCCCC(=O)NCCNC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1)C(CCCCCCCC)CCCCCCCCC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C98H172N2O12.C93H172N2O11/c1-9-13-17-21-33-45-57-83(85(59-47-35-23-19-15-11-3)63-51-39-27-31-43-55-67-93(103)111-81-79-109-89-73-69-87(70-74-89)95(105)97(5,6)107)61-49-37-25-29-41-53-65-91(101)99-77-78-100-92(102)66-54-42-30-26-38-50-62-84(58-46-34-22-18-14-10-2)86(60-48-36-24-20-16-12-4)64-52-40-28-32-44-56-68-94(104)112-82-80-110-90-75-71-88(72-76-90)96(106)98(7,8)108;1-8-12-16-20-32-44-58-82(84(60-46-34-22-18-14-10-3)64-50-38-26-30-42-54-68-90(98)105-79-57-78-103-77-56-76-102-7)62-48-36-24-28-40-52-66-88(96)94-74-75-95-89(97)67-53-41-29-25-37-49-63-83(59-45-33-21-17-13-9-2)85(61-47-35-23-19-15-11-4)65-51-39-27-31-43-55-69-91(99)106-81-80-104-87-72-70-86(71-73-87)92(100)93(5,6)101/h69-76,83-86,107-108H,9-68,77-82H2,1-8H3,(H,99,101)(H,100,102);70-73,82-85,101H,8-69,74-81H2,1-7H3,(H,94,96)(H,95,97)
InChIKeyJTUUPIUYTSOGQG-UHFFFAOYSA-N
XLogP52.05
TPSA379.65 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds164
Heavy Atoms218
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003064.86
LogP ≤ 552.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate;3-(3-methoxypropoxy)propyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate with MolForge

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Related Compounds

2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate;[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexyl] 20-[2-[[10,11-dioctyl-20-oxo-20-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]icosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate;[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexyl] 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate
CID 159155894
[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexyl] 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate
CID 58570115
2-prop-2-enoyloxyethyl 6-[3-[2-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxyhexanoate
CID 59260405
2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate
CID 59265217
2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-[2-[[3-(2-methoxypropoxy)-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate
CID 59782543
methyl 4-(5-octoxy-5-oxopentoxy)benzoate
CID 101216766
2-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-2-methylpropan-1-one
CID 20659085
ethane;2-hydroxy-2-methyl-1-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]phenyl]propan-1-one
CID 144680496
2-[4-(3-oxobutanoyl)phenoxy]ethyl undecanoate
CID 3022294
2-methoxyethyl 6-[[6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-6-oxohexoxy]-[8-[4-(2-hydroxy-2-methylpropanoyl)phenyl]peroxy-6-oxooctoxy]-methylsilyl]oxyhexanoate
CID 58675293
2-(2-phenoxyethoxy)ethyl octadecanoate
CID 18459535
4-(2-butoxyethoxy)benzohydrazide
CID 55214383

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate;3-(3-methoxypropoxy)propyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate?
The IUPAC name of 2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate;3-(3-methoxypropoxy)propyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate (CID 159021993) is 2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate;3-(3-methoxypropoxy)propyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate.
What is the SMILES notation for 2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate;3-(3-methoxypropoxy)propyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate?
The canonical SMILES for 2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate;3-(3-methoxypropoxy)propyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate is CCCCCCCCC(CCCCCCCCC(=O)NCCNC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1)C(CCCCCCCC)CCCCCCCCC(=O)OCCCOCCCOC.CCCCCCCCC(CCCCCCCCC(=O)NCCNC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1)C(CCCCCCCC)CCCCCCCCC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1.
What is the InChIKey of 2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate;3-(3-methoxypropoxy)propyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate?
The InChIKey is JTUUPIUYTSOGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H172N2O12.C93H172N2O11/c1-9-13-17-21-33-45-57-83(85(59-47-35-23-19-15-11-3)63-51-39-27-31-43-55-67-93(103)111-81-79-109-89-73-69-87(70-74-89)95(105)97(5,6)107)61-49-37-25-29-41-53-65-91(101)99-77-78-100-92(102)66-54-42-30-26-38-50-62-84(58-46-34-22-18-14-10-2)86(60-48-36-24-20-16-12-4)64-52-40-28-32-44-56-68-94(104)112-82-80-110-90-75-71-88(72-76-90)96(106)98(7,8)108;1-8-12-16-20-32-44-58-82(84(60-46-34-22-18-14-10-3)64-50-38-26-30-42-54-68-90(98)105-79-57-78-103-77-56-76-102-7)62-48-36-24-28-40-52-66-88(96)94-74-75-95-89(97)67-53-41-29-25-37-49-63-83(59-45-33-21-17-13-9-2)85(61-47-35-23-19-15-11-4)65-51-39-27-31-43-55-69-91(99)106-81-80-104-87-72-70-86(71-73-87)92(100)93(5,6)101/h69-76,83-86,107-108H,9-68,77-82H2,1-8H3,(H,99,101)(H,100,102);70-73,82-85,101H,8-69,74-81H2,1-7H3,(H,94,96)(H,95,97).
What are the key properties of 2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate;3-(3-methoxypropoxy)propyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate?
2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate;3-(3-methoxypropoxy)propyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate has a molecular weight of 3064.86 g/mol, XLogP of 52.05, 164 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate;3-(3-methoxypropoxy)propyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate is sourced from PubChem (CID 159021993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).