[3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-3-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate

C81H150O16P2-2 — CID 140934991

IUPAC[3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-3-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCOC[C@H](COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C81H152O16P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-90-72-77(96-80(84)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)74-94-98(86,87)92-70-76(82)71-93-99(88,89)95-75-78(97-81(85)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)73-91-79(83)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,76-78,82H,5-32,41-75H2,1-4H3,(H,86,87)(H,88,89)/p-2/b37-33-,38-34-,39-35-,40-36-/t76?,77-,78-/m1/s1
InChIKeyAFUIFYBMOGKVNF-LIXKMTTESA-L
MW1442.02 g/mol
LogP22.88
Rot. Bonds79

About [3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-3-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate

[3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-3-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate (PubChem CID 140934991) has the molecular formula C81H150O16P2-2 and a molecular weight of 1442.02 g/mol. Its IUPAC name is [3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-3-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate.

Molecular Properties

Compound Name[3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-3-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
PubChem CID140934991
Molecular FormulaC81H150O16P2-2
Molecular Weight1442.02 g/mol
Exact Mass1441.04
IUPAC Name[3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-3-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCOC[C@H](COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C81H152O16P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-90-72-77(96-80(84)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)74-94-98(86,87)92-70-76(82)71-93-99(88,89)95-75-78(97-81(85)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)73-91-79(83)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,76-78,82H,5-32,41-75H2,1-4H3,(H,86,87)(H,88,89)/p-2/b37-33-,38-34-,39-35-,40-36-/t76?,77-,78-/m1/s1
InChIKeyAFUIFYBMOGKVNF-LIXKMTTESA-L
XLogP22.88
TPSA225.54 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds79
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001442.02
LogP ≤ 522.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-3-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate with MolForge

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Related Compounds

[(2S)-3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] phosphate
CID 86289673
[3-[[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
CID 86290186
[3-[[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl] phosphate
CID 86290185
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
CID 71296223
2,3-dihydroxypropyl [(2R)-2,3-di(octadec-9-enoyloxy)propyl] phosphate
CID 171156742
azanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate
CID 159642655
sodium 2,3-dihydroxypropyl [(2R)-2,3-di(octadec-9-enoyloxy)propyl] phosphate
CID 162343472
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-16-oxohexadec-8-enoxy]propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 156908178
disodium;[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate
CID 171920887
sodium 2,4-dihydroxybutyl [(2R)-3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] phosphate
CID 171361577
[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-hydroxybutyl phosphate;[(2R)-2,3-di(hexadecanoyloxy)propoxy]-methylphosphinate;[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-hydroxybutyl phosphate
CID 165031820
[(2R)-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 156908138

Frequently Asked Questions

What is the IUPAC name of [3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-3-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate?
The IUPAC name of [3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-3-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate (CID 140934991) is [3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-3-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate.
What is the SMILES notation for [3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-3-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate?
The canonical SMILES for [3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-3-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate is CCCCCCCC/C=C\CCCCCCCCOC[C@H](COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-3-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate?
The InChIKey is AFUIFYBMOGKVNF-LIXKMTTESA-L. The full InChI is InChI=1S/C81H152O16P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-90-72-77(96-80(84)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)74-94-98(86,87)92-70-76(82)71-93-99(88,89)95-75-78(97-81(85)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)73-91-79(83)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,76-78,82H,5-32,41-75H2,1-4H3,(H,86,87)(H,88,89)/p-2/b37-33-,38-34-,39-35-,40-36-/t76?,77-,78-/m1/s1.
What are the key properties of [3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-3-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate?
[3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-3-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate has a molecular weight of 1442.02 g/mol, XLogP of 22.88, 79 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-3-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate is sourced from PubChem (CID 140934991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).