[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate

C73H144N4O17P2 — CID 58455591

IUPAC[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
SMILESCCCCCCCCCCCCCC(=O)N[C@H](COCC[C@@H](CCCCCCC)OC(C)=O)COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C73H144N4O17P2/c1-7-12-17-22-25-28-30-33-35-40-45-50-70(79)76-66(61-87-57-53-68(93-65(6)78)48-43-38-20-15-10-4)63-91-95(83,84)89-59-55-74-73(82)75-56-60-90-96(85,86)92-64-67(77-71(80)51-46-41-36-34-31-29-26-23-18-13-8-2)62-88-58-54-69(49-44-39-21-16-11-5)94-72(81)52-47-42-37-32-27-24-19-14-9-3/h66-69H,7-64H2,1-6H3,(H,76,79)(H,77,80)(H,83,84)(H,85,86)(H2,74,75,82)/t66-,67-,68-,69-/m1/s1
InChIKeyPZLOAQKTUUHEOF-JXJZTKTKSA-N
MW1411.91 g/mol
LogP18.22
Rot. Bonds74

About [(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate

[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate (PubChem CID 58455591) has the molecular formula C73H144N4O17P2 and a molecular weight of 1411.91 g/mol. Its IUPAC name is [(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate.

Molecular Properties

Compound Name[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
PubChem CID58455591
Molecular FormulaC73H144N4O17P2
Molecular Weight1411.91 g/mol
Exact Mass1411.00
IUPAC Name[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
SMILESCCCCCCCCCCCCCC(=O)N[C@H](COCC[C@@H](CCCCCCC)OC(C)=O)COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C73H144N4O17P2/c1-7-12-17-22-25-28-30-33-35-40-45-50-70(79)76-66(61-87-57-53-68(93-65(6)78)48-43-38-20-15-10-4)63-91-95(83,84)89-59-55-74-73(82)75-56-60-90-96(85,86)92-64-67(77-71(80)51-46-41-36-34-31-29-26-23-18-13-8-2)62-88-58-54-69(49-44-39-21-16-11-5)94-72(81)52-47-42-37-32-27-24-19-14-9-3/h66-69H,7-64H2,1-6H3,(H,76,79)(H,77,80)(H,83,84)(H,85,86)(H2,74,75,82)/t66-,67-,68-,69-/m1/s1
InChIKeyPZLOAQKTUUHEOF-JXJZTKTKSA-N
XLogP18.22
TPSA281.91 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds74
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001411.91
LogP ≤ 518.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate with MolForge

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Related Compounds

[(3R)-1-[(2R)-3-[2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 11528310
disodium;1-[(2R)-3-[2-[2-[[(2R)-3-(3-dodecanoyloxydecoxy)-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl dodecanoate;hydride
CID 160697749
[(3R)-1-[(2R)-3-[3-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]propoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 59055086
[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 88533098
1-[3-[hydroxy-[2-[2-[hydroxy-[3-(3-hydroxydecoxy)-2-(tetradecanoylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-2-(1-hydroxytetradecylamino)propoxy]decan-3-yl dodecanoate
CID 20686042
1-[3-[2-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecylamino)propoxy]decan-3-yl dodecanoate
CID 20686050
[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(dodecoxycarbonylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(dodecoxycarbonylamino)propoxy]decan-3-yl] dodecanoate
CID 59027470
[(3R)-1-[(2R)-2-[[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptadecoxy]decan-3-yl] dodecanoate
CID 90250242
[(3R)-1-[3-[2-[[(2R,3S)-4-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate
CID 91565550
[(2S)-1-[hydroxy-[2-[2-[hydroxy-[(2S)-5-(tetradecanoylamino)-2-tetradecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate
CID 59027446
[(3R)-1-[(2R)-2-[[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(3-oxobutanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptoxy]decan-3-yl] acetate
CID 90252987
[(3R)-1-[3-[2-[[8-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-8-oxooctanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate
CID 123550155

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate?
The IUPAC name of [(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate (CID 58455591) is [(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate.
What is the SMILES notation for [(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate?
The canonical SMILES for [(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate is CCCCCCCCCCCCCC(=O)N[C@H](COCC[C@@H](CCCCCCC)OC(C)=O)COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate?
The InChIKey is PZLOAQKTUUHEOF-JXJZTKTKSA-N. The full InChI is InChI=1S/C73H144N4O17P2/c1-7-12-17-22-25-28-30-33-35-40-45-50-70(79)76-66(61-87-57-53-68(93-65(6)78)48-43-38-20-15-10-4)63-91-95(83,84)89-59-55-74-73(82)75-56-60-90-96(85,86)92-64-67(77-71(80)51-46-41-36-34-31-29-26-23-18-13-8-2)62-88-58-54-69(49-44-39-21-16-11-5)94-72(81)52-47-42-37-32-27-24-19-14-9-3/h66-69H,7-64H2,1-6H3,(H,76,79)(H,77,80)(H,83,84)(H,85,86)(H2,74,75,82)/t66-,67-,68-,69-/m1/s1.
What are the key properties of [(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate?
[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate has a molecular weight of 1411.91 g/mol, XLogP of 18.22, 74 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate is sourced from PubChem (CID 58455591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).