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

About 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

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 (PubChem CID 59968025) has the molecular formula C85H164N4O18P2-2 and a molecular weight of 1592.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	59968025
Molecular Formula	C85H164N4O18P2-2
Molecular Weight	1592.20 g/mol
Exact Mass	1591.15
IUPAC Name	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
SMILES	CCCCCC/C=C\CCCC(=O)OC(CCCCCCC)CCOCC(COP(=O)([O-])OCCNC(=O)CC(=O)NCCOP(=O)([O-])OCC(COCCC(CCCCCCC)OC(O)CCC/C=C\CCCCCC)NC(=O)CCCCCCCCCCCCC)NC(O)CCCCCCCCCCCCC
InChI	InChI=1S/C85H166N4O18P2/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/h37-38,43-44,76-80,85,88,90,95H,7-36,39-42,45-75H2,1-6H3,(H,86,92)(H,87,93)(H,89,91)(H,96,97)(H,98,99)/p-2/b43-37-,44-38-
InChIKey	XUIQZMDSUBLYNP-XGAUYOCXSA-L
XLogP	19.32
TPSA	310.96 Å²
H-Bond Donors	6
H-Bond Acceptors	19
Rotatable Bonds	86
Heavy Atoms	109
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1592.20
LogP ≤ 5	19.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCCC/C=C\CCCC(=O)OC(CCCCCCC)CCOCC(COP(=O)([O-])OCCNC(=O)CC(=O)NCCOP(=O)([O-])OCC(COCCC(CCCCCCC)OC(O)CCC/C=C\CCCCCC)NC(=O)CCCCCCCCCCCCC)NC(O)CCCCCCCCCCCCC.

What is the InChIKey of 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?

The InChIKey is XUIQZMDSUBLYNP-XGAUYOCXSA-L. The full InChI is InChI=1S/C85H166N4O18P2/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/h37-38,43-44,76-80,85,88,90,95H,7-36,39-42,45-75H2,1-6H3,(H,86,92)(H,87,93)(H,89,91)(H,96,97)(H,98,99)/p-2/b43-37-,44-38-.

What are the key properties of 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?

Where does this data come from?

All data for 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 is sourced from PubChem (CID 59968025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).