1-[3-[2-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecylamino)propoxy]decan-3-yl dodecanoate

C83H168N4O15P2 — CID 20686050

IUPAC1-[3-[2-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecylamino)propoxy]decan-3-yl dodecanoate
SMILESCCCCCCCCCCCCCCNC(COCCC(CCCCCCC)OC(=O)CCCCCCCCCCC)COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OCC(COCCC(CCCCCCC)OC(=O)CCCCCCCCCCC)NCCCCCCCCCCCCCC
InChIInChI=1S/C83H168N4O15P2/c1-7-13-19-25-29-33-35-37-41-45-51-57-65-84-77(73-95-69-63-79(59-53-47-23-17-11-5)101-81(88)61-55-49-43-39-31-27-21-15-9-3)75-99-103(91,92)97-71-67-86-83(90)87-68-72-98-104(93,94)100-76-78(85-66-58-52-46-42-38-36-34-30-26-20-14-8-2)74-96-70-64-80(60-54-48-24-18-12-6)102-82(89)62-56-50-44-40-32-28-22-16-10-4/h77-80,84-85H,7-76H2,1-6H3,(H,91,92)(H,93,94)(H2,86,87,90)
InChIKeyOJVMHWZUGUOASD-UHFFFAOYSA-N
MW1524.22 g/mol
LogP23.07
Rot. Bonds86

About 1-[3-[2-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecylamino)propoxy]decan-3-yl dodecanoate

1-[3-[2-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecylamino)propoxy]decan-3-yl dodecanoate (PubChem CID 20686050) has the molecular formula C83H168N4O15P2 and a molecular weight of 1524.22 g/mol. Its IUPAC name is 1-[3-[2-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecylamino)propoxy]decan-3-yl dodecanoate.

Molecular Properties

Compound Name1-[3-[2-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecylamino)propoxy]decan-3-yl dodecanoate
PubChem CID20686050
Molecular FormulaC83H168N4O15P2
Molecular Weight1524.22 g/mol
Exact Mass1523.20
IUPAC Name1-[3-[2-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecylamino)propoxy]decan-3-yl dodecanoate
SMILESCCCCCCCCCCCCCCNC(COCCC(CCCCCCC)OC(=O)CCCCCCCCCCC)COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OCC(COCCC(CCCCCCC)OC(=O)CCCCCCCCCCC)NCCCCCCCCCCCCCC
InChIInChI=1S/C83H168N4O15P2/c1-7-13-19-25-29-33-35-37-41-45-51-57-65-84-77(73-95-69-63-79(59-53-47-23-17-11-5)101-81(88)61-55-49-43-39-31-27-21-15-9-3)75-99-103(91,92)97-71-67-86-83(90)87-68-72-98-104(93,94)100-76-78(85-66-58-52-46-42-38-36-34-30-26-20-14-8-2)74-96-70-64-80(60-54-48-24-18-12-6)102-82(89)62-56-50-44-40-32-28-22-16-10-4/h77-80,84-85H,7-76H2,1-6H3,(H,91,92)(H,93,94)(H2,86,87,90)
InChIKeyOJVMHWZUGUOASD-UHFFFAOYSA-N
XLogP23.07
TPSA247.77 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds86
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001524.22
LogP ≤ 523.07
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 1-[3-[2-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecylamino)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
[(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)-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
[(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
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
[(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
[(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
[(3R)-1-[3-[2-[[6-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate
CID 91252435
[(3R)-1-[[1-[2-[2-[[2-[3-[(E)-dodec-5-enoyl]oxytetradecanoylamino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxodecan-3-yl] (E)-dodec-5-enoate
CID 173472136

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecylamino)propoxy]decan-3-yl dodecanoate?
The IUPAC name of 1-[3-[2-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecylamino)propoxy]decan-3-yl dodecanoate (CID 20686050) is 1-[3-[2-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecylamino)propoxy]decan-3-yl dodecanoate.
What is the SMILES notation for 1-[3-[2-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecylamino)propoxy]decan-3-yl dodecanoate?
The canonical SMILES for 1-[3-[2-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecylamino)propoxy]decan-3-yl dodecanoate is CCCCCCCCCCCCCCNC(COCCC(CCCCCCC)OC(=O)CCCCCCCCCCC)COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OCC(COCCC(CCCCCCC)OC(=O)CCCCCCCCCCC)NCCCCCCCCCCCCCC.
What is the InChIKey of 1-[3-[2-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecylamino)propoxy]decan-3-yl dodecanoate?
The InChIKey is OJVMHWZUGUOASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H168N4O15P2/c1-7-13-19-25-29-33-35-37-41-45-51-57-65-84-77(73-95-69-63-79(59-53-47-23-17-11-5)101-81(88)61-55-49-43-39-31-27-21-15-9-3)75-99-103(91,92)97-71-67-86-83(90)87-68-72-98-104(93,94)100-76-78(85-66-58-52-46-42-38-36-34-30-26-20-14-8-2)74-96-70-64-80(60-54-48-24-18-12-6)102-82(89)62-56-50-44-40-32-28-22-16-10-4/h77-80,84-85H,7-76H2,1-6H3,(H,91,92)(H,93,94)(H2,86,87,90).
What are the key properties of 1-[3-[2-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecylamino)propoxy]decan-3-yl dodecanoate?
1-[3-[2-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecylamino)propoxy]decan-3-yl dodecanoate has a molecular weight of 1524.22 g/mol, XLogP of 23.07, 86 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecylamino)propoxy]decan-3-yl dodecanoate is sourced from PubChem (CID 20686050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).