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

C71H144N4O16P2 — CID 20686042

IUPAC1-[3-[hydroxy-[2-[2-[hydroxy-[3-(3-hydroxydecoxy)-2-(tetradecanoylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-2-(1-hydroxytetradecylamino)propoxy]decan-3-yl dodecanoate
SMILESCCCCCCCCCCCCCC(=O)NC(COCCC(O)CCCCCCC)COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OCC(COCCC(CCCCCCC)OC(=O)CCCCCCCCCCC)NC(O)CCCCCCCCCCCCC
InChIInChI=1S/C71H144N4O16P2/c1-6-11-16-21-24-27-29-32-34-39-44-49-68(77)74-64(60-85-56-52-66(76)47-42-37-19-14-9-4)62-89-92(81,82)87-58-54-72-71(80)73-55-59-88-93(83,84)90-63-65(75-69(78)50-45-40-35-33-30-28-25-22-17-12-7-2)61-86-57-53-67(48-43-38-20-15-10-5)91-70(79)51-46-41-36-31-26-23-18-13-8-3/h64-67,69,75-76,78H,6-63H2,1-5H3,(H,74,77)(H,81,82)(H,83,84)(H2,72,73,80)
InChIKeyDHSVVNMNBGLQNI-UHFFFAOYSA-N
MW1371.89 g/mol
LogP17.44
Rot. Bonds74

About 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

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 (PubChem CID 20686042) has the molecular formula C71H144N4O16P2 and a molecular weight of 1371.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[3-[hydroxy-[2-[2-[hydroxy-[3-(3-hydroxydecoxy)-2-(tetradecanoylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-2-(1-hydroxytetradecylamino)propoxy]decan-3-yl dodecanoate
PubChem CID20686042
Molecular FormulaC71H144N4O16P2
Molecular Weight1371.89 g/mol
Exact Mass1371.01
IUPAC Name1-[3-[hydroxy-[2-[2-[hydroxy-[3-(3-hydroxydecoxy)-2-(tetradecanoylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-2-(1-hydroxytetradecylamino)propoxy]decan-3-yl dodecanoate
SMILESCCCCCCCCCCCCCC(=O)NC(COCCC(O)CCCCCCC)COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OCC(COCCC(CCCCCCC)OC(=O)CCCCCCCCCCC)NC(O)CCCCCCCCCCCCC
InChIInChI=1S/C71H144N4O16P2/c1-6-11-16-21-24-27-29-32-34-39-44-49-68(77)74-64(60-85-56-52-66(76)47-42-37-19-14-9-4)62-89-92(81,82)87-58-54-72-71(80)73-55-59-88-93(83,84)90-63-65(75-69(78)50-45-40-35-33-30-28-25-22-17-12-7-2)61-86-57-53-67(48-43-38-20-15-10-5)91-70(79)51-46-41-36-31-26-23-18-13-8-3/h64-67,69,75-76,78H,6-63H2,1-5H3,(H,74,77)(H,81,82)(H,83,84)(H2,72,73,80)
InChIKeyDHSVVNMNBGLQNI-UHFFFAOYSA-N
XLogP17.44
TPSA279.00 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds74
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001371.89
LogP ≤ 517.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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 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

[(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-[(3R)-3-acetyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 58455591
[(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
[(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-[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-[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-[(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
[3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propyl] 2-[2-[hydroxy-[3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl hydrogen phosphate
CID 20686030
[(3R)-1-[[1-[2-[[(2S,3S)-4-[2-[[2-[[(3R)-3-[(E)-dodec-5-enoyl]oxytetradecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxotetradecan-3-yl] (E)-dodec-5-enoate
CID 89373776

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCC(=O)NC(COCCC(O)CCCCCCC)COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OCC(COCCC(CCCCCCC)OC(=O)CCCCCCCCCCC)NC(O)CCCCCCCCCCCCC.
What is the InChIKey of 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?
The InChIKey is DHSVVNMNBGLQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H144N4O16P2/c1-6-11-16-21-24-27-29-32-34-39-44-49-68(77)74-64(60-85-56-52-66(76)47-42-37-19-14-9-4)62-89-92(81,82)87-58-54-72-71(80)73-55-59-88-93(83,84)90-63-65(75-69(78)50-45-40-35-33-30-28-25-22-17-12-7-2)61-86-57-53-67(48-43-38-20-15-10-5)91-70(79)51-46-41-36-31-26-23-18-13-8-3/h64-67,69,75-76,78H,6-63H2,1-5H3,(H,74,77)(H,81,82)(H,83,84)(H2,72,73,80).
What are the key properties of 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?
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 has a molecular weight of 1371.89 g/mol, XLogP of 17.44, 74 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20686042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).