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

C291H522N6O39 — CID 159155894

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;[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
SMILESC=CC(=O)OCCOC(=O)CCCCCOC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)NCCNC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)OCCCCCC(=O)OCCOC(=O)C=C.C=CC(=O)OCCOC(=O)CCCCCOC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)NCCNC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1.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.C97H174N2O13.C96H176N2O14/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;1-8-13-17-21-33-46-60-84(86(62-48-35-23-19-15-10-3)66-52-39-27-31-43-56-70-93(103)109-79-59-45-58-72-95(105)112-83-82-110-92(102)12-5)64-50-37-25-29-41-54-68-90(100)98-77-78-99-91(101)69-55-42-30-26-38-51-65-85(61-47-34-22-18-14-9-2)87(63-49-36-24-20-16-11-4)67-53-40-28-32-44-57-71-94(104)111-81-80-108-89-75-73-88(74-76-89)96(106)97(6,7)107;1-7-13-17-21-33-47-63-85(87(65-49-35-23-19-15-9-3)69-53-39-27-31-43-57-73-93(103)107-79-61-45-59-75-95(105)111-83-81-109-91(101)11-5)67-51-37-25-29-41-55-71-89(99)97-77-78-98-90(100)72-56-42-30-26-38-52-68-86(64-48-34-22-18-14-8-2)88(66-50-36-24-20-16-10-4)70-54-40-28-32-44-58-74-94(104)108-80-62-46-60-76-96(106)112-84-82-110-92(102)12-6/h69-76,83-86,107-108H,9-68,77-82H2,1-8H3,(H,99,101)(H,100,102);12,73-76,84-87,107H,5,8-11,13-72,77-83H2,1-4,6-7H3,(H,98,100)(H,99,101);11-12,85-88H,5-10,13-84H2,1-4H3,(H,97,99)(H,98,100)
InChIKeyKJWRKPNCVIIPGS-UHFFFAOYSA-N
MW4729.38 g/mol
LogP78.36
Rot. Bonds255

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;[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

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 (PubChem CID 159155894) has the molecular formula C291H522N6O39 and a molecular weight of 4729.38 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;[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.

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;[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
PubChem CID159155894
Molecular FormulaC291H522N6O39
Molecular Weight4729.38 g/mol
Exact Mass4725.90
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;[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
SMILESC=CC(=O)OCCOC(=O)CCCCCOC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)NCCNC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)OCCCCCC(=O)OCCOC(=O)C=C.C=CC(=O)OCCOC(=O)CCCCCOC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)NCCNC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1.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.C97H174N2O13.C96H176N2O14/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;1-8-13-17-21-33-46-60-84(86(62-48-35-23-19-15-10-3)66-52-39-27-31-43-56-70-93(103)109-79-59-45-58-72-95(105)112-83-82-110-92(102)12-5)64-50-37-25-29-41-54-68-90(100)98-77-78-99-91(101)69-55-42-30-26-38-51-65-85(61-47-34-22-18-14-9-2)87(63-49-36-24-20-16-11-4)67-53-40-28-32-44-57-71-94(104)111-81-80-108-89-75-73-88(74-76-89)96(106)97(6,7)107;1-7-13-17-21-33-47-63-85(87(65-49-35-23-19-15-9-3)69-53-39-27-31-43-57-73-93(103)107-79-61-45-59-75-95(105)111-83-81-109-91(101)11-5)67-51-37-25-29-41-55-71-89(99)97-77-78-98-90(100)72-56-42-30-26-38-52-68-86(64-48-34-22-18-14-8-2)88(66-50-36-24-20-16-10-4)70-54-40-28-32-44-58-74-94(104)108-80-62-46-60-76-96(106)112-84-82-110-92(102)12-6/h69-76,83-86,107-108H,9-68,77-82H2,1-8H3,(H,99,101)(H,100,102);12,73-76,84-87,107H,5,8-11,13-72,77-83H2,1-4,6-7H3,(H,98,100)(H,99,101);11-12,85-88H,5-10,13-84H2,1-4H3,(H,97,99)(H,98,100)
InChIKeyKJWRKPNCVIIPGS-UHFFFAOYSA-N
XLogP78.36
TPSA629.79 Ų
H-Bond Donors9
H-Bond Acceptors39
Rotatable Bonds255
Heavy Atoms336
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004729.38
LogP ≤ 578.36
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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;[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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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 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
2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate
CID 59265217
2-acetyloxyethyl prop-2-enoate;2-prop-2-enoyloxyethyl 6-[3-[2-[(3-hexoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyhexanoate
CID 91006403
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
2-[2-[1-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 58434140
2-prop-2-enoyloxyethyl 6-[3-oxo-3-(propylamino)propanoyl]oxyhexanoate
CID 59645598
2-prop-2-enoyloxyethyl 6-[6-[3-oxo-3-[2-(propanoylamino)ethylamino]propanoyl]oxyhexanoyloxy]hexanoate
CID 58050817
methyl 4-(5-octoxy-5-oxopentoxy)benzoate
CID 101216766
4-ethenoxybutyl 3-[2-[[3-(4-ethenoxybutoxy)-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate;24-ethenoxy-N-[2-[(24-ethenoxy-10,11-dioctyl-20-oxotetracosanoyl)amino]ethyl]-10,11-dioctyl-20-oxotetracosanamide
CID 91366836
[4-(2-hydroxy-2-methylpropanoyl)phenoxy]methyl prop-2-enoate
CID 155152868

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;[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?
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;[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) 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;[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.
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;[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?
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;[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 is C=CC(=O)OCCOC(=O)CCCCCOC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)NCCNC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)OCCCCCC(=O)OCCOC(=O)C=C.C=CC(=O)OCCOC(=O)CCCCCOC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)NCCNC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1.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;[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?
The InChIKey is KJWRKPNCVIIPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H172N2O12.C97H174N2O13.C96H176N2O14/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;1-8-13-17-21-33-46-60-84(86(62-48-35-23-19-15-10-3)66-52-39-27-31-43-56-70-93(103)109-79-59-45-58-72-95(105)112-83-82-110-92(102)12-5)64-50-37-25-29-41-54-68-90(100)98-77-78-99-91(101)69-55-42-30-26-38-51-65-85(61-47-34-22-18-14-9-2)87(63-49-36-24-20-16-11-4)67-53-40-28-32-44-57-71-94(104)111-81-80-108-89-75-73-88(74-76-89)96(106)97(6,7)107;1-7-13-17-21-33-47-63-85(87(65-49-35-23-19-15-9-3)69-53-39-27-31-43-57-73-93(103)107-79-61-45-59-75-95(105)111-83-81-109-91(101)11-5)67-51-37-25-29-41-55-71-89(99)97-77-78-98-90(100)72-56-42-30-26-38-52-68-86(64-48-34-22-18-14-8-2)88(66-50-36-24-20-16-10-4)70-54-40-28-32-44-58-74-94(104)108-80-62-46-60-76-96(106)112-84-82-110-92(102)12-6/h69-76,83-86,107-108H,9-68,77-82H2,1-8H3,(H,99,101)(H,100,102);12,73-76,84-87,107H,5,8-11,13-72,77-83H2,1-4,6-7H3,(H,98,100)(H,99,101);11-12,85-88H,5-10,13-84H2,1-4H3,(H,97,99)(H,98,100).
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;[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?
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 has a molecular weight of 4729.38 g/mol, XLogP of 78.36, 255 rotatable bonds, 9 hydrogen bond donors, and 39 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;[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 is sourced from PubChem (CID 159155894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).