[(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

C81H160N4O19P2 — CID 59027470

IUPAC[(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
SMILESCCCCCCCCCCCCOC(=O)N[C@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C81H160N4O19P2/c1-7-13-19-25-29-33-37-41-47-53-63-97-80(89)84-73(69-95-65-59-75(55-49-43-23-17-11-5)103-77(86)57-51-45-39-35-31-27-21-15-9-3)71-101-105(91,92)99-67-61-82-79(88)83-62-68-100-106(93,94)102-72-74(85-81(90)98-64-54-48-42-38-34-30-26-20-14-8-2)70-96-66-60-76(56-50-44-24-18-12-6)104-78(87)58-52-46-40-36-32-28-22-16-10-4/h73-76H,7-72H2,1-6H3,(H,84,89)(H,85,90)(H,91,92)(H,93,94)(H2,82,83,88)/t73-,74-,75-,76-/m1/s1
InChIKeyMFYCXMMHKPSINZ-ALOHASELSA-N
MW1556.13 g/mol
LogP21.78
Rot. Bonds82

About [(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

[(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 (PubChem CID 59027470) has the molecular formula C81H160N4O19P2 and a molecular weight of 1556.13 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59027470
Molecular FormulaC81H160N4O19P2
Molecular Weight1556.13 g/mol
Exact Mass1555.12
IUPAC Name[(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
SMILESCCCCCCCCCCCCOC(=O)N[C@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C81H160N4O19P2/c1-7-13-19-25-29-33-37-41-47-53-63-97-80(89)84-73(69-95-65-59-75(55-49-43-23-17-11-5)103-77(86)57-51-45-39-35-31-27-21-15-9-3)71-101-105(91,92)99-67-61-82-79(88)83-62-68-100-106(93,94)102-72-74(85-81(90)98-64-54-48-42-38-34-30-26-20-14-8-2)70-96-66-60-76(56-50-44-24-18-12-6)104-78(87)58-52-46-40-36-32-28-22-16-10-4/h73-76H,7-72H2,1-6H3,(H,84,89)(H,85,90)(H,91,92)(H,93,94)(H2,82,83,88)/t73-,74-,75-,76-/m1/s1
InChIKeyMFYCXMMHKPSINZ-ALOHASELSA-N
XLogP21.78
TPSA300.37 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds82
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001556.13
LogP ≤ 521.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-dodecanoyloxydecoxy]-2-(dodecoxycarbonylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(dodecoxycarbonylamino)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
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-[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-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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCCOC(=O)N[C@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)OCCCCCCCCCCCC.
What is the InChIKey of [(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?
The InChIKey is MFYCXMMHKPSINZ-ALOHASELSA-N. The full InChI is InChI=1S/C81H160N4O19P2/c1-7-13-19-25-29-33-37-41-47-53-63-97-80(89)84-73(69-95-65-59-75(55-49-43-23-17-11-5)103-77(86)57-51-45-39-35-31-27-21-15-9-3)71-101-105(91,92)99-67-61-82-79(88)83-62-68-100-106(93,94)102-72-74(85-81(90)98-64-54-48-42-38-34-30-26-20-14-8-2)70-96-66-60-76(56-50-44-24-18-12-6)104-78(87)58-52-46-40-36-32-28-22-16-10-4/h73-76H,7-72H2,1-6H3,(H,84,89)(H,85,90)(H,91,92)(H,93,94)(H2,82,83,88)/t73-,74-,75-,76-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1556.13 g/mol, XLogP of 21.78, 82 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 59027470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).