[(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

C79H152N4O19P2 — CID 173472136

IUPAC[(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
SMILESCCCCCC/C=C/CCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC(COCC[C@H](O)CCCCCCC)COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OCC(COCC[C@H](O)CCCCCCC)NC(=O)C[C@@H](CCCCCCC)OC(=O)CCC/C=C/CCCCCC
InChIInChI=1S/C79H152N4O19P2/c1-7-13-19-25-28-31-34-40-46-52-74(102-78(89)54-48-42-36-33-30-27-21-15-9-3)64-76(87)83-70(66-96-60-56-72(85)50-44-38-23-17-11-5)68-100-104(93,94)98-62-58-81-79(90)80-57-61-97-103(91,92)99-67-69(65-95-59-55-71(84)49-43-37-22-16-10-4)82-75(86)63-73(51-45-39-24-18-12-6)101-77(88)53-47-41-35-32-29-26-20-14-8-2/h32-33,35-36,69-74,84-85H,7-31,34,37-68H2,1-6H3,(H,82,86)(H,83,87)(H,91,92)(H,93,94)(H2,80,81,90)/b35-32+,36-33+/t69?,70?,71-,72-,73-,74?/m1/s1
InChIKeyQHZMYEXOAYDXDL-CATISFQSSA-N
MW1524.04 g/mol
LogP18.06
Rot. Bonds78

About [(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

[(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 (PubChem CID 173472136) has the molecular formula C79H152N4O19P2 and a molecular weight of 1524.04 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID173472136
Molecular FormulaC79H152N4O19P2
Molecular Weight1524.04 g/mol
Exact Mass1523.05
IUPAC Name[(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
SMILESCCCCCC/C=C/CCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC(COCC[C@H](O)CCCCCCC)COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OCC(COCC[C@H](O)CCCCCCC)NC(=O)C[C@@H](CCCCCCC)OC(=O)CCC/C=C/CCCCCC
InChIInChI=1S/C79H152N4O19P2/c1-7-13-19-25-28-31-34-40-46-52-74(102-78(89)54-48-42-36-33-30-27-21-15-9-3)64-76(87)83-70(66-96-60-56-72(85)50-44-38-23-17-11-5)68-100-104(93,94)98-62-58-81-79(90)80-57-61-97-103(91,92)99-67-69(65-95-59-55-71(84)49-43-37-22-16-10-4)82-75(86)63-73(51-45-39-24-18-12-6)101-77(88)53-47-41-35-32-29-26-20-14-8-2/h32-33,35-36,69-74,84-85H,7-31,34,37-68H2,1-6H3,(H,82,86)(H,83,87)(H,91,92)(H,93,94)(H2,80,81,90)/b35-32+,36-33+/t69?,70?,71-,72-,73-,74?/m1/s1
InChIKeyQHZMYEXOAYDXDL-CATISFQSSA-N
XLogP18.06
TPSA322.37 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds78
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001524.04
LogP ≤ 518.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(3R)-1-[[1-[2-[[4-[2-[[2-[[(3R)-3-[(E)-dodec-5-enoyl]oxytetradecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxotetradecan-3-yl] (E)-dodec-5-enoate
CID 89373771
[(3R)-1-[[1-[(3R)-3-hydroxydecoxy]-3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxypropan-2-yl]amino]-1-oxodecan-3-yl] (Z)-dodec-5-enoate
CID 58455564
[(3R)-1-[[1-[2-[[(4S,5S)-5-[2-[[2-[[(3R)-3-dodec-5-enoyloxydecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxodecan-3-yl] dodec-5-enoate
CID 91170585
[(3R)-1-[[1-[2-[[(4S,5S)-5-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxodecan-3-yl] (Z)-dodec-5-enoate
CID 58455569
2-[[4-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate
CID 59968034
[(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
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-[(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-[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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCC/C=C/CCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC(COCC[C@H](O)CCCCCCC)COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OCC(COCC[C@H](O)CCCCCCC)NC(=O)C[C@@H](CCCCCCC)OC(=O)CCC/C=C/CCCCCC.
What is the InChIKey of [(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?
The InChIKey is QHZMYEXOAYDXDL-CATISFQSSA-N. The full InChI is InChI=1S/C79H152N4O19P2/c1-7-13-19-25-28-31-34-40-46-52-74(102-78(89)54-48-42-36-33-30-27-21-15-9-3)64-76(87)83-70(66-96-60-56-72(85)50-44-38-23-17-11-5)68-100-104(93,94)98-62-58-81-79(90)80-57-61-97-103(91,92)99-67-69(65-95-59-55-71(84)49-43-37-22-16-10-4)82-75(86)63-73(51-45-39-24-18-12-6)101-77(88)53-47-41-35-32-29-26-20-14-8-2/h32-33,35-36,69-74,84-85H,7-31,34,37-68H2,1-6H3,(H,82,86)(H,83,87)(H,91,92)(H,93,94)(H2,80,81,90)/b35-32+,36-33+/t69?,70?,71-,72-,73-,74?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1524.04 g/mol, XLogP of 18.06, 78 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 173472136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).