disodium;2-[2-[[(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecyl] phosphate

C85H166N4Na2O15P2 — CID 59040513

IUPACdisodium;2-[2-[[(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecyl] phosphate
SMILESCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCCNC(=O)NCCOP(=O)([O-])OC[C@H](NC(=O)CCCCCCCCCCCCC)[C@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C85H168N4O15P2.2Na/c1-7-13-19-25-31-37-39-45-49-55-61-67-81(90)88-77(79(65-59-53-47-41-33-27-21-15-9-3)103-83(92)69-63-57-51-43-35-29-23-17-11-5)75-101-105(95,96)99-73-71-86-85(94)87-72-74-100-106(97,98)102-76-78(89-82(91)68-62-56-50-46-40-38-32-26-20-14-8-2)80(66-60-54-48-42-34-28-22-16-10-4)104-84(93)70-64-58-52-44-36-30-24-18-12-6;;/h77-80H,7-76H2,1-6H3,(H,88,90)(H,89,91)(H,95,96)(H,97,98)(H2,86,87,94);;/q;2*+1/p-2/t77-,78-,79-,80-;;/m0../s1
InChIKeyQKVHESPOWQRTQL-XFRSEVFDSA-L
MW1592.20 g/mol
LogP17.18
Rot. Bonds84

About disodium;2-[2-[[(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecyl] phosphate

disodium;2-[2-[[(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecyl] phosphate (PubChem CID 59040513) has the molecular formula C85H166N4Na2O15P2 and a molecular weight of 1592.20 g/mol. Its IUPAC name is disodium;2-[2-[[(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecyl] phosphate.

Molecular Properties

Compound Namedisodium;2-[2-[[(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecyl] phosphate
PubChem CID59040513
Molecular FormulaC85H166N4Na2O15P2
Molecular Weight1592.20 g/mol
Exact Mass1591.16
IUPAC Namedisodium;2-[2-[[(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecyl] phosphate
SMILESCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCCNC(=O)NCCOP(=O)([O-])OC[C@H](NC(=O)CCCCCCCCCCCCC)[C@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C85H168N4O15P2.2Na/c1-7-13-19-25-31-37-39-45-49-55-61-67-81(90)88-77(79(65-59-53-47-41-33-27-21-15-9-3)103-83(92)69-63-57-51-43-35-29-23-17-11-5)75-101-105(95,96)99-73-71-86-85(94)87-72-74-100-106(97,98)102-76-78(89-82(91)68-62-56-50-46-40-38-32-26-20-14-8-2)80(66-60-54-48-42-34-28-22-16-10-4)104-84(93)70-64-58-52-44-36-30-24-18-12-6;;/h77-80H,7-76H2,1-6H3,(H,88,90)(H,89,91)(H,95,96)(H,97,98)(H2,86,87,94);;/q;2*+1/p-2/t77-,78-,79-,80-;;/m0../s1
InChIKeyQKVHESPOWQRTQL-XFRSEVFDSA-L
XLogP17.18
TPSA269.11 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds84
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001592.20
LogP ≤ 517.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze disodium;2-[2-[[(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecyl] phosphate with MolForge

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Related Compounds

disodium;2-[2-[oxido-[(3R)-3-tridecanoyloxy-4-undecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethyl [(3R)-3-tridecanoyloxy-4-undecanoyloxytetradecyl] phosphate
CID 59040520
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
disodium;2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propyl] phosphate;[(3R)-1-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 159032433
[(2S)-1-[hydroxy-[2-[2-[hydroxy-[(2S)-5-(tetradecanoylamino)-2-tetradecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate
CID 59027446
2-[2-[[(2S)-3-(3-dodecanoyloxydecoxy)-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-2-pentadecanoyloxy-3-[(3R)-3-tridecanoyloxydecoxy]propyl] phosphate
CID 59967988
2,3-di(octadecanoyloxy)propyl 2-(pentanoylamino)ethyl phosphate
CID 158908155
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
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
[(E,2S,3R)-1-[2-[2-[[(E,2S,3R)-3-dodecanoyloxy-2-(tetradecanoylamino)octadec-4-enoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)octadec-4-en-3-yl] dodecanoate
CID 59040582
[(2S,3R)-3-hydroxy-2-(pentacosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134760706
[(2S,3R)-2-(hexadecanoylamino)-3-hydroxytetradecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134773481
[2-(hentriacontanoylamino)-3-hydroxydocosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138145386

Frequently Asked Questions

What is the IUPAC name of disodium;2-[2-[[(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecyl] phosphate?
The IUPAC name of disodium;2-[2-[[(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecyl] phosphate (CID 59040513) is disodium;2-[2-[[(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecyl] phosphate.
What is the SMILES notation for disodium;2-[2-[[(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecyl] phosphate?
The canonical SMILES for disodium;2-[2-[[(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecyl] phosphate is CCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCCNC(=O)NCCOP(=O)([O-])OC[C@H](NC(=O)CCCCCCCCCCCCC)[C@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC.[Na+].[Na+].
What is the InChIKey of disodium;2-[2-[[(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecyl] phosphate?
The InChIKey is QKVHESPOWQRTQL-XFRSEVFDSA-L. The full InChI is InChI=1S/C85H168N4O15P2.2Na/c1-7-13-19-25-31-37-39-45-49-55-61-67-81(90)88-77(79(65-59-53-47-41-33-27-21-15-9-3)103-83(92)69-63-57-51-43-35-29-23-17-11-5)75-101-105(95,96)99-73-71-86-85(94)87-72-74-100-106(97,98)102-76-78(89-82(91)68-62-56-50-46-40-38-32-26-20-14-8-2)80(66-60-54-48-42-34-28-22-16-10-4)104-84(93)70-64-58-52-44-36-30-24-18-12-6;;/h77-80H,7-76H2,1-6H3,(H,88,90)(H,89,91)(H,95,96)(H,97,98)(H2,86,87,94);;/q;2*+1/p-2/t77-,78-,79-,80-;;/m0../s1.
What are the key properties of disodium;2-[2-[[(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecyl] phosphate?
disodium;2-[2-[[(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecyl] phosphate has a molecular weight of 1592.20 g/mol, XLogP of 17.18, 84 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[2-[[(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S,3S)-3-dodecanoyloxy-2-(tetradecanoylamino)tetradecyl] phosphate is sourced from PubChem (CID 59040513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).