[1-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy-[2-[2-[prop-2-enoxy-(3-tridecanoyloxy-4-undecanoyloxytetradecoxy)phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy(propoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate

C174H335N3O33P4 — CID 90772963

IUPAC[1-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy-[2-[2-[prop-2-enoxy-(3-tridecanoyloxy-4-undecanoyloxytetradecoxy)phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy(propoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate
SMILESC=CCOP(=O)(OCCC)OCCC(OC(=O)CCCCCCCCCCCC)C(CCCCCCCCCC)OC(=O)CCCCCCCCCC.C=CCOP(=O)(OCCN)OCCC(OC(=O)CCCCCCCCCCCC)C(CCCCCCCCCC)OC(=O)CCCCCCCCCC.C=CCOP(=O)(OCCNC(=O)NCCOP(=O)(OCC=C)OCCC(OC(=O)CCCCCCCCCCCC)C(CCCCCCCCCC)OC(=O)CCCCCCCCCC)OCCC(OC(=O)CCCCCCCCCCCC)C(CCCCCCCCCC)OC(=O)CCCCCCCCCC
InChIInChI=1S/C87H166N2O17P2.C44H85O8P.C43H84NO8P/c1-9-17-23-29-35-41-43-49-55-61-67-85(92)105-81(79(63-57-51-45-37-31-25-19-11-3)103-83(90)65-59-53-47-39-33-27-21-13-5)69-75-99-107(95,97-73-15-7)101-77-71-88-87(94)89-72-78-102-108(96,98-74-16-8)100-76-70-82(106-86(93)68-62-56-50-44-42-36-30-24-18-10-2)80(64-58-52-46-38-32-26-20-12-4)104-84(91)66-60-54-48-40-34-28-22-14-6;1-6-11-14-17-20-23-24-27-30-33-36-44(46)52-42(37-40-50-53(47,48-38-9-4)49-39-10-5)41(34-31-28-25-21-18-15-12-7-2)51-43(45)35-32-29-26-22-19-16-13-8-3;1-5-9-12-15-18-21-22-25-28-31-34-43(46)52-41(35-38-49-53(47,48-37-8-4)50-39-36-44)40(32-29-26-23-19-16-13-10-6-2)51-42(45)33-30-27-24-20-17-14-11-7-3/h15-16,79-82H,7-14,17-78H2,1-6H3,(H2,88,89,94);9,41-42H,4,6-8,10-40H2,1-3,5H3;8,40-41H,4-7,9-39,44H2,1-3H3
InChIKeyYMYPIJHNZLALKQ-UHFFFAOYSA-N
MW3121.48 g/mol
LogP53.35
Rot. Bonds170

About [1-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy-[2-[2-[prop-2-enoxy-(3-tridecanoyloxy-4-undecanoyloxytetradecoxy)phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy(propoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate

[1-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy-[2-[2-[prop-2-enoxy-(3-tridecanoyloxy-4-undecanoyloxytetradecoxy)phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy(propoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate (PubChem CID 90772963) has the molecular formula C174H335N3O33P4 and a molecular weight of 3121.48 g/mol. Its IUPAC name is [1-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy-[2-[2-[prop-2-enoxy-(3-tridecanoyloxy-4-undecanoyloxytetradecoxy)phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy(propoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate.

Molecular Properties

Compound Name[1-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy-[2-[2-[prop-2-enoxy-(3-tridecanoyloxy-4-undecanoyloxytetradecoxy)phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy(propoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate
PubChem CID90772963
Molecular FormulaC174H335N3O33P4
Molecular Weight3121.48 g/mol
Exact Mass3119.36
IUPAC Name[1-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy-[2-[2-[prop-2-enoxy-(3-tridecanoyloxy-4-undecanoyloxytetradecoxy)phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy(propoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate
SMILESC=CCOP(=O)(OCCC)OCCC(OC(=O)CCCCCCCCCCCC)C(CCCCCCCCCC)OC(=O)CCCCCCCCCC.C=CCOP(=O)(OCCN)OCCC(OC(=O)CCCCCCCCCCCC)C(CCCCCCCCCC)OC(=O)CCCCCCCCCC.C=CCOP(=O)(OCCNC(=O)NCCOP(=O)(OCC=C)OCCC(OC(=O)CCCCCCCCCCCC)C(CCCCCCCCCC)OC(=O)CCCCCCCCCC)OCCC(OC(=O)CCCCCCCCCCCC)C(CCCCCCCCCC)OC(=O)CCCCCCCCCC
InChIInChI=1S/C87H166N2O17P2.C44H85O8P.C43H84NO8P/c1-9-17-23-29-35-41-43-49-55-61-67-85(92)105-81(79(63-57-51-45-37-31-25-19-11-3)103-83(90)65-59-53-47-39-33-27-21-13-5)69-75-99-107(95,97-73-15-7)101-77-71-88-87(94)89-72-78-102-108(96,98-74-16-8)100-76-70-82(106-86(93)68-62-56-50-44-42-36-30-24-18-10-2)80(64-58-52-46-38-32-26-20-12-4)104-84(91)66-60-54-48-40-34-28-22-14-6;1-6-11-14-17-20-23-24-27-30-33-36-44(46)52-42(37-40-50-53(47,48-38-9-4)49-39-10-5)41(34-31-28-25-21-18-15-12-7-2)51-43(45)35-32-29-26-22-19-16-13-8-3;1-5-9-12-15-18-21-22-25-28-31-34-43(46)52-41(35-38-49-53(47,48-37-8-4)50-39-36-44)40(32-29-26-23-19-16-13-10-6-2)51-42(45)33-30-27-24-20-17-14-11-7-3/h15-16,79-82H,7-14,17-78H2,1-6H3,(H2,88,89,94);9,41-42H,4,6-8,10-40H2,1-3,5H3;8,40-41H,4-7,9-39,44H2,1-3H3
InChIKeyYMYPIJHNZLALKQ-UHFFFAOYSA-N
XLogP53.35
TPSA456.59 Ų
H-Bond Donors3
H-Bond Acceptors34
Rotatable Bonds170
Heavy Atoms214
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003121.48
LogP ≤ 553.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze [1-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy-[2-[2-[prop-2-enoxy-(3-tridecanoyloxy-4-undecanoyloxytetradecoxy)phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy(propoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate with MolForge

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Related Compounds

[(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-2-azido-3-[2-[2-[[(2R)-2-azido-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate
CID 162140751
disodium;2-[2-[oxido-[(3R)-3-tridecanoyloxy-4-undecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethyl [(3R)-3-tridecanoyloxy-4-undecanoyloxytetradecyl] phosphate
CID 59040520
[(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[3-[[3-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]propoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 161451388
[(2R,3S)-3-acetamido-4-[2-[2-[[(2S,3R)-2-acetamido-3-acetyloxybutoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxybutan-2-yl] acetate;[(2R,3S)-3-acetamido-4-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxybutan-2-yl] acetate;[(2R,3S)-3-acetamido-4-[prop-2-enoxy(propoxy)phosphoryl]oxybutan-2-yl] acetate
CID 91288199
[1-[(3R)-3-dodecanoyloxydecoxy]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropan-2-yl] tetradecanoate
CID 89171811
disodium;2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propyl] phosphate;[(3R)-1-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 159032433
1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]decan-3-yl dodecanoate
CID 20747045
disodium;2-[2-[[(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecyl] phosphate
CID 59040513
[(2R)-1-[(3R)-3-dodecanoyloxydecoxy]-3-[2-[[3-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-tetradecanoyloxypropoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-prop-2-enoxyphosphoryl]oxypropan-2-yl] tetradecanoate;[(2R)-1-[(3R)-3-dodecanoyloxydecoxy]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropan-2-yl] tetradecanoate
CID 161232625
1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]pentan-3-yl dodecanoate
CID 20686036
[(3R)-1-[(2R)-2-amino-3-[2-[2-[[(2R)-2-amino-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 158033108
[2-acetamido-1-[prop-2-enoxy(propoxy)phosphoryl]oxytetradecan-6-yl] tridecanoate
CID 59889491

Frequently Asked Questions

What is the IUPAC name of [1-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy-[2-[2-[prop-2-enoxy-(3-tridecanoyloxy-4-undecanoyloxytetradecoxy)phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy(propoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate?
The IUPAC name of [1-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy-[2-[2-[prop-2-enoxy-(3-tridecanoyloxy-4-undecanoyloxytetradecoxy)phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy(propoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate (CID 90772963) is [1-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy-[2-[2-[prop-2-enoxy-(3-tridecanoyloxy-4-undecanoyloxytetradecoxy)phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy(propoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate.
What is the SMILES notation for [1-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy-[2-[2-[prop-2-enoxy-(3-tridecanoyloxy-4-undecanoyloxytetradecoxy)phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy(propoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate?
The canonical SMILES for [1-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy-[2-[2-[prop-2-enoxy-(3-tridecanoyloxy-4-undecanoyloxytetradecoxy)phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy(propoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate is C=CCOP(=O)(OCCC)OCCC(OC(=O)CCCCCCCCCCCC)C(CCCCCCCCCC)OC(=O)CCCCCCCCCC.C=CCOP(=O)(OCCN)OCCC(OC(=O)CCCCCCCCCCCC)C(CCCCCCCCCC)OC(=O)CCCCCCCCCC.C=CCOP(=O)(OCCNC(=O)NCCOP(=O)(OCC=C)OCCC(OC(=O)CCCCCCCCCCCC)C(CCCCCCCCCC)OC(=O)CCCCCCCCCC)OCCC(OC(=O)CCCCCCCCCCCC)C(CCCCCCCCCC)OC(=O)CCCCCCCCCC.
What is the InChIKey of [1-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy-[2-[2-[prop-2-enoxy-(3-tridecanoyloxy-4-undecanoyloxytetradecoxy)phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy(propoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate?
The InChIKey is YMYPIJHNZLALKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H166N2O17P2.C44H85O8P.C43H84NO8P/c1-9-17-23-29-35-41-43-49-55-61-67-85(92)105-81(79(63-57-51-45-37-31-25-19-11-3)103-83(90)65-59-53-47-39-33-27-21-13-5)69-75-99-107(95,97-73-15-7)101-77-71-88-87(94)89-72-78-102-108(96,98-74-16-8)100-76-70-82(106-86(93)68-62-56-50-44-42-36-30-24-18-10-2)80(64-58-52-46-38-32-26-20-12-4)104-84(91)66-60-54-48-40-34-28-22-14-6;1-6-11-14-17-20-23-24-27-30-33-36-44(46)52-42(37-40-50-53(47,48-38-9-4)49-39-10-5)41(34-31-28-25-21-18-15-12-7-2)51-43(45)35-32-29-26-22-19-16-13-8-3;1-5-9-12-15-18-21-22-25-28-31-34-43(46)52-41(35-38-49-53(47,48-37-8-4)50-39-36-44)40(32-29-26-23-19-16-13-10-6-2)51-42(45)33-30-27-24-20-17-14-11-7-3/h15-16,79-82H,7-14,17-78H2,1-6H3,(H2,88,89,94);9,41-42H,4,6-8,10-40H2,1-3,5H3;8,40-41H,4-7,9-39,44H2,1-3H3.
What are the key properties of [1-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy-[2-[2-[prop-2-enoxy-(3-tridecanoyloxy-4-undecanoyloxytetradecoxy)phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy(propoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate?
[1-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy-[2-[2-[prop-2-enoxy-(3-tridecanoyloxy-4-undecanoyloxytetradecoxy)phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy(propoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate has a molecular weight of 3121.48 g/mol, XLogP of 53.35, 170 rotatable bonds, 3 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy-[2-[2-[prop-2-enoxy-(3-tridecanoyloxy-4-undecanoyloxytetradecoxy)phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy(propoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate is sourced from PubChem (CID 90772963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).