[3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

C81H154O17P2 — CID 138316166

IUPAC[3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C81H154O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21,25,33,37,75-77,82H,5-20,22-24,26-32,34-36,38-74H2,1-4H3,(H,87,88)(H,89,90)/b25-21-,37-33-
InChIKeyZRGGOYNXRGWEKW-AYZUMMEGSA-N
MW1462.05 g/mol
LogP24.12
Rot. Bonds80

About [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

[3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate (PubChem CID 138316166) has the molecular formula C81H154O17P2 and a molecular weight of 1462.05 g/mol. Its IUPAC name is [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate.

Molecular Properties

Compound Name[3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
PubChem CID138316166
Molecular FormulaC81H154O17P2
Molecular Weight1462.05 g/mol
Exact Mass1461.07
IUPAC Name[3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C81H154O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21,25,33,37,75-77,82H,5-20,22-24,26-32,34-36,38-74H2,1-4H3,(H,87,88)(H,89,90)/b25-21-,37-33-
InChIKeyZRGGOYNXRGWEKW-AYZUMMEGSA-N
XLogP24.12
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds80
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001462.05
LogP ≤ 524.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate with MolForge

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Related Compounds

[(2R)-1-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 131818854
[(2R)-1-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 118701875
[(2R)-3-[[3-[[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 53480379
[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate
CID 118702178
[1-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 138181678
[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-3-hexadecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 131766986
[(2S)-3-[[(2R)-3-[[(2S)-3-hexanoyloxy-2-[(9Z,12E)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate
CID 171365645
[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] octadecanoate
CID 118702500
[3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 138207849
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate
CID 118701856
[(2R)-1-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (Z)-octadec-11-enoate
CID 131767004
[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] icosanoate
CID 118702723

Frequently Asked Questions

What is the IUPAC name of [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The IUPAC name of [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate (CID 138316166) is [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate.
What is the SMILES notation for [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The canonical SMILES for [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The InChIKey is ZRGGOYNXRGWEKW-AYZUMMEGSA-N. The full InChI is InChI=1S/C81H154O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21,25,33,37,75-77,82H,5-20,22-24,26-32,34-36,38-74H2,1-4H3,(H,87,88)(H,89,90)/b25-21-,37-33-.
What are the key properties of [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
[3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate has a molecular weight of 1462.05 g/mol, XLogP of 24.12, 80 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate is sourced from PubChem (CID 138316166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).