[(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

C140H266N3O31P3 — CID 161232625

IUPAC[(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
SMILESC=CCOP(=O)(OCCNC(=O)CC(=O)NCCOP(=O)(OCC=C)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.C=CCOP(=O)(OCCNC(=O)OC(C)(C)C)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C91H172N2O20P2.C49H94NO11P/c1-9-17-23-29-33-37-39-43-47-53-59-65-90(98)112-84(78-102-73-67-82(61-55-49-27-21-13-5)110-88(96)63-57-51-45-41-35-31-25-19-11-3)80-108-114(100,104-71-15-7)106-75-69-92-86(94)77-87(95)93-70-76-107-115(101,105-72-16-8)109-81-85(113-91(99)66-60-54-48-44-40-38-34-30-24-18-10-2)79-103-74-68-83(62-56-50-28-22-14-6)111-89(97)64-58-52-46-42-36-32-26-20-12-4;1-8-12-15-18-20-22-23-25-27-30-33-36-47(52)60-45(43-58-62(54,56-39-11-4)57-41-38-50-48(53)61-49(5,6)7)42-55-40-37-44(34-31-28-17-14-10-3)59-46(51)35-32-29-26-24-21-19-16-13-9-2/h15-16,82-85H,7-14,17-81H2,1-6H3,(H,92,94)(H,93,95);11,44-45H,4,8-10,12-43H2,1-3,5-7H3,(H,50,53)/t82-,83-,84-,85-,114?,115?;44-,45-,62?/m11/s1
InChIKeyUYYLWXGJNYLYFF-QWWJTJNBSA-N
MW2580.58 g/mol
LogP38.79
Rot. Bonds137

About [(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

[(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 (PubChem CID 161232625) has the molecular formula C140H266N3O31P3 and a molecular weight of 2580.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID161232625
Molecular FormulaC140H266N3O31P3
Molecular Weight2580.58 g/mol
Exact Mass2578.85
IUPAC Name[(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
SMILESC=CCOP(=O)(OCCNC(=O)CC(=O)NCCOP(=O)(OCC=C)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.C=CCOP(=O)(OCCNC(=O)OC(C)(C)C)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C91H172N2O20P2.C49H94NO11P/c1-9-17-23-29-33-37-39-43-47-53-59-65-90(98)112-84(78-102-73-67-82(61-55-49-27-21-13-5)110-88(96)63-57-51-45-41-35-31-25-19-11-3)80-108-114(100,104-71-15-7)106-75-69-92-86(94)77-87(95)93-70-76-107-115(101,105-72-16-8)109-81-85(113-91(99)66-60-54-48-44-40-38-34-30-24-18-10-2)79-103-74-68-83(62-56-50-28-22-14-6)111-89(97)64-58-52-46-42-36-32-26-20-12-4;1-8-12-15-18-20-22-23-25-27-30-33-36-47(52)60-45(43-58-62(54,56-39-11-4)57-41-38-50-48(53)61-49(5,6)7)42-55-40-37-44(34-31-28-17-14-10-3)59-46(51)35-32-29-26-24-21-19-16-13-9-2/h15-16,82-85H,7-14,17-81H2,1-6H3,(H,92,94)(H,93,95);11,44-45H,4,8-10,12-43H2,1-3,5-7H3,(H,50,53)/t82-,83-,84-,85-,114?,115?;44-,45-,62?/m11/s1
InChIKeyUYYLWXGJNYLYFF-QWWJTJNBSA-N
XLogP38.79
TPSA416.30 Ų
H-Bond Donors3
H-Bond Acceptors31
Rotatable Bonds137
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002580.58
LogP ≤ 538.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[1-[(3R)-3-dodecanoyloxydecoxy]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropan-2-yl] tetradecanoate
CID 89171811
[(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
[(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
[(3R)-1-[(2R)-3-[2-formamidoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 59055100
[(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate
CID 162063538
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
[(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
[(2R)-3-[bis[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propoxy]phosphoryloxy]-2-tetradecanoyloxypropyl] tetradecanoate
CID 177306746
1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]decan-3-yl dodecanoate
CID 20747045
2-[[3-[2-[[(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propyl] phosphate
CID 59968031
hexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134607308
tert-butyl N-[2-[[(2R)-3-[(3S)-3-(dodecanoylamino)decoxy]-2-(tetradeca-2,4,6,8,10,12-hexaynoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethyl]carbamate;N-[(2S)-1-[(3S)-3-(dodecanoylamino)decoxy]-3-hydroxypropan-2-yl]tetradeca-2,4,6,8,10,12-hexaynamide;molecular hydrogen
CID 158392392

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CCOP(=O)(OCCNC(=O)CC(=O)NCCOP(=O)(OCC=C)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.C=CCOP(=O)(OCCNC(=O)OC(C)(C)C)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [(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?
The InChIKey is UYYLWXGJNYLYFF-QWWJTJNBSA-N. The full InChI is InChI=1S/C91H172N2O20P2.C49H94NO11P/c1-9-17-23-29-33-37-39-43-47-53-59-65-90(98)112-84(78-102-73-67-82(61-55-49-27-21-13-5)110-88(96)63-57-51-45-41-35-31-25-19-11-3)80-108-114(100,104-71-15-7)106-75-69-92-86(94)77-87(95)93-70-76-107-115(101,105-72-16-8)109-81-85(113-91(99)66-60-54-48-44-40-38-34-30-24-18-10-2)79-103-74-68-83(62-56-50-28-22-14-6)111-89(97)64-58-52-46-42-36-32-26-20-12-4;1-8-12-15-18-20-22-23-25-27-30-33-36-47(52)60-45(43-58-62(54,56-39-11-4)57-41-38-50-48(53)61-49(5,6)7)42-55-40-37-44(34-31-28-17-14-10-3)59-46(51)35-32-29-26-24-21-19-16-13-9-2/h15-16,82-85H,7-14,17-81H2,1-6H3,(H,92,94)(H,93,95);11,44-45H,4,8-10,12-43H2,1-3,5-7H3,(H,50,53)/t82-,83-,84-,85-,114?,115?;44-,45-,62?/m11/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 2580.58 g/mol, XLogP of 38.79, 137 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 161232625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).