2-[[3-[2-[[(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propyl] phosphate

C85H166N2O20P2-2 — CID 59968031

IUPAC2-[[3-[2-[[(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propyl] phosphate
SMILESCCCCCCCCCCCCCC(O)O[C@@H](COCC[C@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(=O)([O-])OCCNC(=O)CC(=O)NCCOP(=O)([O-])OC[C@H](COCC[C@H](CCCCCCC)OC(=O)CCCCCCCCCCC)OC(O)CCCCCCCCCCCCC
InChIInChI=1S/C85H168N2O20P2/c1-7-13-19-25-29-33-35-39-43-49-55-61-84(92)106-78(72-98-67-63-76(57-51-45-23-17-11-5)104-82(90)59-53-47-41-37-31-27-21-15-9-3)74-102-108(94,95)100-69-65-86-80(88)71-81(89)87-66-70-101-109(96,97)103-75-79(107-85(93)62-56-50-44-40-36-34-30-26-20-14-8-2)73-99-68-64-77(58-52-46-24-18-12-6)105-83(91)60-54-48-42-38-32-28-22-16-10-4/h76-79,84-85,92-93H,7-75H2,1-6H3,(H,86,88)(H,87,89)(H,94,95)(H,96,97)/p-2/t76-,77-,78-,79-,84?,85?/m0/s1
InChIKeyYWJXMZRXJJVMQR-BVSQTZEKSA-L
MW1598.20 g/mol
LogP20.62
Rot. Bonds88

About 2-[[3-[2-[[(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propyl] phosphate

2-[[3-[2-[[(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propyl] phosphate (PubChem CID 59968031) has the molecular formula C85H166N2O20P2-2 and a molecular weight of 1598.20 g/mol. Its IUPAC name is 2-[[3-[2-[[(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propyl] phosphate.

Molecular Properties

Compound Name2-[[3-[2-[[(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propyl] phosphate
PubChem CID59968031
Molecular FormulaC85H166N2O20P2-2
Molecular Weight1598.20 g/mol
Exact Mass1597.15
IUPAC Name2-[[3-[2-[[(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propyl] phosphate
SMILESCCCCCCCCCCCCCC(O)O[C@@H](COCC[C@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(=O)([O-])OCCNC(=O)CC(=O)NCCOP(=O)([O-])OC[C@H](COCC[C@H](CCCCCCC)OC(=O)CCCCCCCCCCC)OC(O)CCCCCCCCCCCCC
InChIInChI=1S/C85H168N2O20P2/c1-7-13-19-25-29-33-35-39-43-49-55-61-84(92)106-78(72-98-67-63-76(57-51-45-23-17-11-5)104-82(90)59-53-47-41-37-31-27-21-15-9-3)74-102-108(94,95)100-69-65-86-80(88)71-81(89)87-66-70-101-109(96,97)103-75-79(107-85(93)62-56-50-44-40-36-34-30-26-20-14-8-2)73-99-68-64-77(58-52-46-24-18-12-6)105-83(91)60-54-48-42-38-32-28-22-16-10-4/h76-79,84-85,92-93H,7-75H2,1-6H3,(H,86,88)(H,87,89)(H,94,95)(H,96,97)/p-2/t76-,77-,78-,79-,84?,85?/m0/s1
InChIKeyYWJXMZRXJJVMQR-BVSQTZEKSA-L
XLogP20.62
TPSA305.36 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds88
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001598.20
LogP ≤ 520.62
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[[3-[2-[[(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propyl] phosphate with MolForge

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Related Compounds

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-[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
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-[[2-[acetyl(pentadecyl)amino]-3-(3-dodecanoyloxydecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [2-[acetyl(tetradecyl)amino]-3-[3-(1-hydroxydodecoxy)decoxy]propyl] phosphate
CID 20685990
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-[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-[[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-di(octadecanoyloxy)propyl 2-(pentanoylamino)ethyl phosphate
CID 158908155
disodium;8-[[3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyoctyl [3-[3-(1-hydroxydodecoxy)decoxy]-2-(tetradecanoylamino)propyl] phosphate
CID 20686028
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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[[(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propyl] phosphate?
The IUPAC name of 2-[[3-[2-[[(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propyl] phosphate (CID 59968031) is 2-[[3-[2-[[(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propyl] phosphate.
What is the SMILES notation for 2-[[3-[2-[[(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propyl] phosphate?
The canonical SMILES for 2-[[3-[2-[[(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propyl] phosphate is CCCCCCCCCCCCCC(O)O[C@@H](COCC[C@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(=O)([O-])OCCNC(=O)CC(=O)NCCOP(=O)([O-])OC[C@H](COCC[C@H](CCCCCCC)OC(=O)CCCCCCCCCCC)OC(O)CCCCCCCCCCCCC.
What is the InChIKey of 2-[[3-[2-[[(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propyl] phosphate?
The InChIKey is YWJXMZRXJJVMQR-BVSQTZEKSA-L. The full InChI is InChI=1S/C85H168N2O20P2/c1-7-13-19-25-29-33-35-39-43-49-55-61-84(92)106-78(72-98-67-63-76(57-51-45-23-17-11-5)104-82(90)59-53-47-41-37-31-27-21-15-9-3)74-102-108(94,95)100-69-65-86-80(88)71-81(89)87-66-70-101-109(96,97)103-75-79(107-85(93)62-56-50-44-40-36-34-30-26-20-14-8-2)73-99-68-64-77(58-52-46-24-18-12-6)105-83(91)60-54-48-42-38-32-28-22-16-10-4/h76-79,84-85,92-93H,7-75H2,1-6H3,(H,86,88)(H,87,89)(H,94,95)(H,96,97)/p-2/t76-,77-,78-,79-,84?,85?/m0/s1.
What are the key properties of 2-[[3-[2-[[(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propyl] phosphate?
2-[[3-[2-[[(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propyl] phosphate has a molecular weight of 1598.20 g/mol, XLogP of 20.62, 88 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[[(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2S)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecoxy)propyl] phosphate is sourced from PubChem (CID 59968031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).