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

C85H160N4Na2O18P2 — CID 140635407

IUPACdisodium;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
SMILESCCCCCC/C=C\CCCC(=O)O[C@H](CCCCCCC)CCOCC(COP(=O)([O-])OCCNC(=O)CC(=O)NCCOP(=O)([O-])OCC(COCC[C@@H](CCCCCCC)OC(=O)CCC/C=C\CCCCCC)NC(=O)CCCCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C85H162N4O18P2.2Na/c1-7-13-19-25-29-33-35-39-41-47-53-59-80(90)88-76(72-100-67-63-78(57-51-45-23-17-11-5)106-84(94)61-55-49-43-37-31-27-21-15-9-3)74-104-108(96,97)102-69-65-86-82(92)71-83(93)87-66-70-103-109(98,99)105-75-77(89-81(91)60-54-48-42-40-36-34-30-26-20-14-8-2)73-101-68-64-79(58-52-46-24-18-12-6)107-85(95)62-56-50-44-38-32-28-22-16-10-4;;/h37-38,43-44,76-79H,7-36,39-42,45-75H2,1-6H3,(H,86,92)(H,87,93)(H,88,90)(H,89,91)(H,96,97)(H,98,99);;/q;2*+1/p-2/b43-37-,44-38-;;/t76?,77?,78-,79-;;/m1../s1
InChIKeyXJIXCUFXBAWXSC-KIGYJDEOSA-L
MW1634.15 g/mol
LogP13.74
Rot. Bonds84

About 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

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 (PubChem CID 140635407) has the molecular formula C85H160N4Na2O18P2 and a molecular weight of 1634.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedisodium;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
PubChem CID140635407
Molecular FormulaC85H160N4Na2O18P2
Molecular Weight1634.15 g/mol
Exact Mass1633.10
IUPAC Namedisodium;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
SMILESCCCCCC/C=C\CCCC(=O)O[C@H](CCCCCCC)CCOCC(COP(=O)([O-])OCCNC(=O)CC(=O)NCCOP(=O)([O-])OCC(COCC[C@@H](CCCCCCC)OC(=O)CCC/C=C\CCCCCC)NC(=O)CCCCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C85H162N4O18P2.2Na/c1-7-13-19-25-29-33-35-39-41-47-53-59-80(90)88-76(72-100-67-63-78(57-51-45-23-17-11-5)106-84(94)61-55-49-43-37-31-27-21-15-9-3)74-104-108(96,97)102-69-65-86-82(92)71-83(93)87-66-70-103-109(98,99)105-75-77(89-81(91)60-54-48-42-40-36-34-30-26-20-14-8-2)73-101-68-64-79(58-52-46-24-18-12-6)107-85(95)62-56-50-44-38-32-28-22-16-10-4;;/h37-38,43-44,76-79H,7-36,39-42,45-75H2,1-6H3,(H,86,92)(H,87,93)(H,88,90)(H,89,91)(H,96,97)(H,98,99);;/q;2*+1/p-2/b43-37-,44-38-;;/t76?,77?,78-,79-;;/m1../s1
InChIKeyXJIXCUFXBAWXSC-KIGYJDEOSA-L
XLogP13.74
TPSA304.64 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds84
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001634.15
LogP ≤ 513.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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-[[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 with MolForge

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Related Compounds

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-[[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
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
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
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
[(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
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
[(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
[(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCC/C=C\CCCC(=O)O[C@H](CCCCCCC)CCOCC(COP(=O)([O-])OCCNC(=O)CC(=O)NCCOP(=O)([O-])OCC(COCC[C@@H](CCCCCCC)OC(=O)CCC/C=C\CCCCCC)NC(=O)CCCCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC.[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is XJIXCUFXBAWXSC-KIGYJDEOSA-L. The full InChI is InChI=1S/C85H162N4O18P2.2Na/c1-7-13-19-25-29-33-35-39-41-47-53-59-80(90)88-76(72-100-67-63-78(57-51-45-23-17-11-5)106-84(94)61-55-49-43-37-31-27-21-15-9-3)74-104-108(96,97)102-69-65-86-82(92)71-83(93)87-66-70-103-109(98,99)105-75-77(89-81(91)60-54-48-42-40-36-34-30-26-20-14-8-2)73-101-68-64-79(58-52-46-24-18-12-6)107-85(95)62-56-50-44-38-32-28-22-16-10-4;;/h37-38,43-44,76-79H,7-36,39-42,45-75H2,1-6H3,(H,86,92)(H,87,93)(H,88,90)(H,89,91)(H,96,97)(H,98,99);;/q;2*+1/p-2/b43-37-,44-38-;;/t76?,77?,78-,79-;;/m1../s1.
What are the key properties of 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?
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 has a molecular weight of 1634.15 g/mol, XLogP of 13.74, 84 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140635407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).