[2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropyl] [(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propyl] hydrogen phosphate

C77H142O17P2 — CID 156908145

IUPAC[2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropyl] [(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propyl] hydrogen phosphate
SMILESO=CCCCCCC/C=C\CCCCCCCCCO[C@H](COCCCCCCC/C=C\CCCCCCC=O)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COCCCCCCC/C=C\CCCCCCC=O)OCCCCCCCCC/C=C\CCCCCCC=O
InChIInChI=1S/C77H142O17P2/c78-61-53-45-37-29-21-13-5-1-3-9-19-27-35-43-51-59-67-89-76(71-87-65-57-49-41-33-25-17-11-7-15-23-31-39-47-55-63-80)73-93-95(83,84)91-69-75(82)70-92-96(85,86)94-74-77(72-88-66-58-50-42-34-26-18-12-8-16-24-32-40-48-56-64-81)90-68-60-52-44-36-28-20-10-4-2-6-14-22-30-38-46-54-62-79/h1-2,5-8,11-12,61-64,75-77,82H,3-4,9-10,13-60,65-74H2,(H,83,84)(H,85,86)/b5-1-,6-2-,11-7-,12-8-/t76-,77-/m1/s1
InChIKeyBCLYHPZYKGCVSM-PCMXJJEVSA-N
MW1401.91 g/mol
LogP20.72
Rot. Bonds82

About [2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropyl] [(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propyl] hydrogen phosphate

[2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropyl] [(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propyl] hydrogen phosphate (PubChem CID 156908145) has the molecular formula C77H142O17P2 and a molecular weight of 1401.91 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropyl] [(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propyl] hydrogen phosphate.

Molecular Properties

Compound Name[2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropyl] [(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propyl] hydrogen phosphate
PubChem CID156908145
Molecular FormulaC77H142O17P2
Molecular Weight1401.91 g/mol
Exact Mass1400.97
IUPAC Name[2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropyl] [(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propyl] hydrogen phosphate
SMILESO=CCCCCCC/C=C\CCCCCCCCCO[C@H](COCCCCCCC/C=C\CCCCCCC=O)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COCCCCCCC/C=C\CCCCCCC=O)OCCCCCCCCC/C=C\CCCCCCC=O
InChIInChI=1S/C77H142O17P2/c78-61-53-45-37-29-21-13-5-1-3-9-19-27-35-43-51-59-67-89-76(71-87-65-57-49-41-33-25-17-11-7-15-23-31-39-47-55-63-80)73-93-95(83,84)91-69-75(82)70-92-96(85,86)94-74-77(72-88-66-58-50-42-34-26-18-12-8-16-24-32-40-48-56-64-81)90-68-60-52-44-36-28-20-10-4-2-6-14-22-30-38-46-54-62-79/h1-2,5-8,11-12,61-64,75-77,82H,3-4,9-10,13-60,65-74H2,(H,83,84)(H,85,86)/b5-1-,6-2-,11-7-,12-8-/t76-,77-/m1/s1
InChIKeyBCLYHPZYKGCVSM-PCMXJJEVSA-N
XLogP20.72
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds82
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001401.91
LogP ≤ 520.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 [2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropyl] [(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propyl] hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-2,3-bis[(Z)-docos-13-enoxy]propyl] 2,3-dihydroxypropyl hydrogen phosphate
CID 140576378
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-16-oxohexadec-8-enoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 156908164
[(2R)-1-[[(2S)-3-[[(2R)-2,3-bis[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-18-oxooctadec-10-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 156908124
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(Z)-16-oxohexadec-8-enoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 156908150
[(2R)-3-[[(2R)-3-[[(2R)-2,3-bis[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 156908073
[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-[(Z)-16-oxohexadec-8-enoxy]-3-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 156908246
[(2R)-1-[[(2R)-3-[[(2R)-2,3-bis[(Z)-18-oxooctadec-10-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 156908202
[(2R)-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-18-oxooctadec-10-enoxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 156908191
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 156908280
[(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
2-aminoethyl [(2R)-3-[(Z)-docos-13-enoxy]-2-hydroxypropyl] hydrogen phosphate
CID 90676516
[(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 [2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropyl] [(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propyl] hydrogen phosphate?
The IUPAC name of [2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropyl] [(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propyl] hydrogen phosphate (CID 156908145) is [2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropyl] [(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propyl] hydrogen phosphate.
What is the SMILES notation for [2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropyl] [(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propyl] hydrogen phosphate?
The canonical SMILES for [2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropyl] [(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propyl] hydrogen phosphate is O=CCCCCCC/C=C\CCCCCCCCCO[C@H](COCCCCCCC/C=C\CCCCCCC=O)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COCCCCCCC/C=C\CCCCCCC=O)OCCCCCCCCC/C=C\CCCCCCC=O.
What is the InChIKey of [2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropyl] [(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propyl] hydrogen phosphate?
The InChIKey is BCLYHPZYKGCVSM-PCMXJJEVSA-N. The full InChI is InChI=1S/C77H142O17P2/c78-61-53-45-37-29-21-13-5-1-3-9-19-27-35-43-51-59-67-89-76(71-87-65-57-49-41-33-25-17-11-7-15-23-31-39-47-55-63-80)73-93-95(83,84)91-69-75(82)70-92-96(85,86)94-74-77(72-88-66-58-50-42-34-26-18-12-8-16-24-32-40-48-56-64-81)90-68-60-52-44-36-28-20-10-4-2-6-14-22-30-38-46-54-62-79/h1-2,5-8,11-12,61-64,75-77,82H,3-4,9-10,13-60,65-74H2,(H,83,84)(H,85,86)/b5-1-,6-2-,11-7-,12-8-/t76-,77-/m1/s1.
What are the key properties of [2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropyl] [(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propyl] hydrogen phosphate?
[2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropyl] [(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propyl] hydrogen phosphate has a molecular weight of 1401.91 g/mol, XLogP of 20.72, 82 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropyl] [(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propyl] hydrogen phosphate is sourced from PubChem (CID 156908145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).