1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxydecoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl dodec-5-enoate

C92H164N4O21P2 — CID 72609562

IUPAC1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxydecoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl dodec-5-enoate
SMILESCCCCCCC=CCCCC(=O)OC(CCCCCCC)CCOCC(COP(=O)(O)OCCNC(=O)C(Cc1ccc(O)cc1)C(=O)NCCOP(=O)(O)OCC(COCCC(CCCCCCC)OC(=O)CCCC=CCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC
InChIInChI=1S/C92H164N4O21P2/c1-7-13-19-25-29-33-37-43-47-53-82(98)72-87(100)95-79(74-110-67-63-84(55-49-41-23-17-11-5)116-89(102)57-51-45-39-35-31-27-21-15-9-3)76-114-118(106,107)112-69-65-93-91(104)86(71-78-59-61-81(97)62-60-78)92(105)94-66-70-113-119(108,109)115-77-80(96-88(101)73-83(99)54-48-44-38-34-30-26-20-14-8-2)75-111-68-64-85(56-50-42-24-18-12-6)117-90(103)58-52-46-40-36-32-28-22-16-10-4/h35-36,39-40,59-62,79-80,84-86,97H,7-34,37-38,41-58,63-77H2,1-6H3,(H,93,104)(H,94,105)(H,95,100)(H,96,101)(H,106,107)(H,108,109)
InChIKeyXJAGIVSBOAWTIO-UHFFFAOYSA-N
MW1724.28 g/mol
LogP20.53
Rot. Bonds86

About 1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxydecoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl dodec-5-enoate

1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxydecoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl dodec-5-enoate (PubChem CID 72609562) has the molecular formula C92H164N4O21P2 and a molecular weight of 1724.28 g/mol. Its IUPAC name is 1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxydecoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl dodec-5-enoate.

Molecular Properties

Compound Name1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxydecoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl dodec-5-enoate
PubChem CID72609562
Molecular FormulaC92H164N4O21P2
Molecular Weight1724.28 g/mol
Exact Mass1723.14
IUPAC Name1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxydecoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl dodec-5-enoate
SMILESCCCCCCC=CCCCC(=O)OC(CCCCCCC)CCOCC(COP(=O)(O)OCCNC(=O)C(Cc1ccc(O)cc1)C(=O)NCCOP(=O)(O)OCC(COCCC(CCCCCCC)OC(=O)CCCC=CCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC
InChIInChI=1S/C92H164N4O21P2/c1-7-13-19-25-29-33-37-43-47-53-82(98)72-87(100)95-79(74-110-67-63-84(55-49-41-23-17-11-5)116-89(102)57-51-45-39-35-31-27-21-15-9-3)76-114-118(106,107)112-69-65-93-91(104)86(71-78-59-61-81(97)62-60-78)92(105)94-66-70-113-119(108,109)115-77-80(96-88(101)73-83(99)54-48-44-38-34-30-26-20-14-8-2)75-111-68-64-85(56-50-42-24-18-12-6)117-90(103)58-52-46-40-36-32-28-22-16-10-4/h35-36,39-40,59-62,79-80,84-86,97H,7-34,37-38,41-58,63-77H2,1-6H3,(H,93,104)(H,94,105)(H,95,100)(H,96,101)(H,106,107)(H,108,109)
InChIKeyXJAGIVSBOAWTIO-UHFFFAOYSA-N
XLogP20.53
TPSA353.35 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds86
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001724.28
LogP ≤ 520.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxydecoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl dodec-5-enoate with MolForge

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Related Compounds

[(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
1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxyoctoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]octan-3-yl dodec-5-enoate
CID 72609628
disodium;2-[[3-[2-[[3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl]-3-oxopropanoyl]amino]ethyl [3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate
CID 140635409
[(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)-3-[2-[[2-[2-[[(2R)-3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate
CID 90806500
[(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-[[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
disodium;2-[[10-[2-[[3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-10-oxodecanoyl]amino]ethyl [3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate
CID 158960928
disodium;2-[[8-[2-[[3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-8-oxooctanoyl]amino]ethyl [3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate
CID 159575637
disodium;2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2S)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate
CID 140635423
6-[2-[4-[2-[2-[[3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]-3-[2-[hydroxy-[3-[3-[(Z)-1-hydroxydodec-5-enoxy]decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropyl]phenoxy]ethylamino]-6-oxohexanoic acid
CID 59968042

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxydecoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl dodec-5-enoate?
The IUPAC name of 1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxydecoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl dodec-5-enoate (CID 72609562) is 1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxydecoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl dodec-5-enoate.
What is the SMILES notation for 1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxydecoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl dodec-5-enoate?
The canonical SMILES for 1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxydecoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl dodec-5-enoate is CCCCCCC=CCCCC(=O)OC(CCCCCCC)CCOCC(COP(=O)(O)OCCNC(=O)C(Cc1ccc(O)cc1)C(=O)NCCOP(=O)(O)OCC(COCCC(CCCCCCC)OC(=O)CCCC=CCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC.
What is the InChIKey of 1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxydecoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl dodec-5-enoate?
The InChIKey is XJAGIVSBOAWTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H164N4O21P2/c1-7-13-19-25-29-33-37-43-47-53-82(98)72-87(100)95-79(74-110-67-63-84(55-49-41-23-17-11-5)116-89(102)57-51-45-39-35-31-27-21-15-9-3)76-114-118(106,107)112-69-65-93-91(104)86(71-78-59-61-81(97)62-60-78)92(105)94-66-70-113-119(108,109)115-77-80(96-88(101)73-83(99)54-48-44-38-34-30-26-20-14-8-2)75-111-68-64-85(56-50-42-24-18-12-6)117-90(103)58-52-46-40-36-32-28-22-16-10-4/h35-36,39-40,59-62,79-80,84-86,97H,7-34,37-38,41-58,63-77H2,1-6H3,(H,93,104)(H,94,105)(H,95,100)(H,96,101)(H,106,107)(H,108,109).
What are the key properties of 1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxydecoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl dodec-5-enoate?
1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxydecoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl dodec-5-enoate has a molecular weight of 1724.28 g/mol, XLogP of 20.53, 86 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxydecoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl dodec-5-enoate is sourced from PubChem (CID 72609562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).