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

C90H166N4Na2O20P2 — CID 159575637

IUPACdisodium;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
SMILESCCCCCC/C=C\CCCC(=O)OC(CCCCCCC)CCOCC(COP(=O)([O-])OCCNC(=O)CCCCCCC(=O)NCCOP(=O)([O-])OCC(COCCC(CCCCCCC)OC(=O)CCC/C=C\CCCCCC)NC(=O)CC(=O)CCCCCCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C90H168N4O20P2.2Na/c1-7-13-19-25-29-33-37-43-49-57-81(95)73-87(99)93-79(75-107-69-65-83(59-51-41-23-17-11-5)113-89(101)63-55-45-39-35-31-27-21-15-9-3)77-111-115(103,104)109-71-67-91-85(97)61-53-47-48-54-62-86(98)92-68-72-110-116(105,106)112-78-80(94-88(100)74-82(96)58-50-44-38-34-30-26-20-14-8-2)76-108-70-66-84(60-52-42-24-18-12-6)114-90(102)64-56-46-40-36-32-28-22-16-10-4;;/h35-36,39-40,79-80,83-84H,7-34,37-38,41-78H2,1-6H3,(H,91,97)(H,92,98)(H,93,99)(H,94,100)(H,103,104)(H,105,106);;/q;2*+1/p-2/b39-35-,40-36-;;
InChIKeyWBNSDPRXXPLJHT-UJTYVYBWSA-L
MW1732.25 g/mol
LogP14.05
Rot. Bonds89

About 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

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 (PubChem CID 159575637) has the molecular formula C90H166N4Na2O20P2 and a molecular weight of 1732.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedisodium;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
PubChem CID159575637
Molecular FormulaC90H166N4Na2O20P2
Molecular Weight1732.25 g/mol
Exact Mass1731.14
IUPAC Namedisodium;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
SMILESCCCCCC/C=C\CCCC(=O)OC(CCCCCCC)CCOCC(COP(=O)([O-])OCCNC(=O)CCCCCCC(=O)NCCOP(=O)([O-])OCC(COCCC(CCCCCCC)OC(=O)CCC/C=C\CCCCCC)NC(=O)CC(=O)CCCCCCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C90H168N4O20P2.2Na/c1-7-13-19-25-29-33-37-43-49-57-81(95)73-87(99)93-79(75-107-69-65-83(59-51-41-23-17-11-5)113-89(101)63-55-45-39-35-31-27-21-15-9-3)77-111-115(103,104)109-71-67-91-85(97)61-53-47-48-54-62-86(98)92-68-72-110-116(105,106)112-78-80(94-88(100)74-82(96)58-50-44-38-34-30-26-20-14-8-2)76-108-70-66-84(60-52-42-24-18-12-6)114-90(102)64-56-46-40-36-32-28-22-16-10-4;;/h35-36,39-40,79-80,83-84H,7-34,37-38,41-78H2,1-6H3,(H,91,97)(H,92,98)(H,93,99)(H,94,100)(H,103,104)(H,105,106);;/q;2*+1/p-2/b39-35-,40-36-;;
InChIKeyWBNSDPRXXPLJHT-UJTYVYBWSA-L
XLogP14.05
TPSA338.78 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds89
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001732.25
LogP ≤ 514.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

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 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 with MolForge

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Related Compounds

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-[[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
disodium;2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2R)-3-[(3R)-3-[(Z)-hept-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate
CID 58455561
disodium;2-[[3-[2-[[3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(tetradecanoylamino)propyl] phosphate
CID 140635407
[(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
disodium;2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate
CID 140635402
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
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-[(2S)-3-[2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-methylphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-methylphosphoryl]oxy-2-(3-hydroxytetradecanoylamino)propoxy]decan-3-yl] (Z)-dodec-5-enoate
CID 59967990
disodium;2-[2-[[(2R)-3-[(3R)-4-carboxy-3-heptyltetradecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate
CID 170549122
2-[[3-[2-[[3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [3-[3-[(Z)-1-hydroxydodec-5-enoxy]decoxy]-2-(tetradecanoylamino)propyl] phosphate
CID 59968025

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCC/C=C\CCCC(=O)OC(CCCCCCC)CCOCC(COP(=O)([O-])OCCNC(=O)CCCCCCC(=O)NCCOP(=O)([O-])OCC(COCCC(CCCCCCC)OC(=O)CCC/C=C\CCCCCC)NC(=O)CC(=O)CCCCCCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC.[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is WBNSDPRXXPLJHT-UJTYVYBWSA-L. The full InChI is InChI=1S/C90H168N4O20P2.2Na/c1-7-13-19-25-29-33-37-43-49-57-81(95)73-87(99)93-79(75-107-69-65-83(59-51-41-23-17-11-5)113-89(101)63-55-45-39-35-31-27-21-15-9-3)77-111-115(103,104)109-71-67-91-85(97)61-53-47-48-54-62-86(98)92-68-72-110-116(105,106)112-78-80(94-88(100)74-82(96)58-50-44-38-34-30-26-20-14-8-2)76-108-70-66-84(60-52-42-24-18-12-6)114-90(102)64-56-46-40-36-32-28-22-16-10-4;;/h35-36,39-40,79-80,83-84H,7-34,37-38,41-78H2,1-6H3,(H,91,97)(H,92,98)(H,93,99)(H,94,100)(H,103,104)(H,105,106);;/q;2*+1/p-2/b39-35-,40-36-;;.
What are the key properties of 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?
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 has a molecular weight of 1732.25 g/mol, XLogP of 14.05, 89 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159575637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).