[(2R)-1-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate

C75H142O17P2 — CID 156945986

About [(2R)-1-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate

[(2R)-1-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate (PubChem CID 156945986) has the molecular formula C75H142O17P2 and a molecular weight of 1377.89 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate
• PubChem CID: 156945986
• Molecular Formula: C75H142O17P2
• Molecular Weight: 1377.89 g/mol
• Exact Mass: 1376.97
• IUPAC Name: [(2R)-1-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate
• SMILES: CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C75H142O17P2/c1-6-10-13-16-19-22-25-27-29-31-34-41-46-51-56-61-75(80)92-71(65-86-73(78)59-54-49-44-39-36-35-37-42-47-52-57-68(5)9-4)67-90-94(83,84)88-63-69(76)62-87-93(81,82)89-66-70(64-85-72(77)58-53-48-43-38-32-24-21-18-15-12-8-3)91-74(79)60-55-50-45-40-33-30-28-26-23-20-17-14-11-7-2/h22,25,27,29,68-71,76H,6-21,23-24,26,28,30-67H2,1-5H3,(H,81,82)(H,83,84)/b25-22-,29-27-/t68?,69-,70+,71+/m0/s1
• InChIKey: NUVVFKCBOLJIBK-GXQHDLROSA-N
• XLogP: 21.64
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 73
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1377.89
LogP ≤ 5	21.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate?

The IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate (CID 156945986) is [(2R)-1-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate.

What is the SMILES notation for [(2R)-1-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate?

The canonical SMILES for [(2R)-1-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate is CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate?

The InChIKey is NUVVFKCBOLJIBK-GXQHDLROSA-N. The full InChI is InChI=1S/C75H142O17P2/c1-6-10-13-16-19-22-25-27-29-31-34-41-46-51-56-61-75(80)92-71(65-86-73(78)59-54-49-44-39-36-35-37-42-47-52-57-68(5)9-4)67-90-94(83,84)88-63-69(76)62-87-93(81,82)89-66-70(64-85-72(77)58-53-48-43-38-32-24-21-18-15-12-8-3)91-74(79)60-55-50-45-40-33-30-28-26-23-20-17-14-11-7-2/h22,25,27,29,68-71,76H,6-21,23-24,26,28,30-67H2,1-5H3,(H,81,82)(H,83,84)/b25-22-,29-27-/t68?,69-,70+,71+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate?

[(2R)-1-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate has a molecular weight of 1377.89 g/mol, XLogP of 21.64, 73 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate is sourced from PubChem (CID 156945986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).