[(2R)-1-[[(2S)-3-[[(2R)-2,3-bis(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate

C74H140O17P2 — CID 156953365

About [(2R)-1-[[(2S)-3-[[(2R)-2,3-bis(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate

[(2R)-1-[[(2S)-3-[[(2R)-2,3-bis(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate (PubChem CID 156953365) has the molecular formula C74H140O17P2 and a molecular weight of 1363.86 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-3-[[(2R)-2,3-bis(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-3-[[(2R)-2,3-bis(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate
• PubChem CID: 156953365
• Molecular Formula: C74H140O17P2
• Molecular Weight: 1363.86 g/mol
• Exact Mass: 1362.96
• IUPAC Name: [(2R)-1-[[(2S)-3-[[(2R)-2,3-bis(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate
• SMILES: CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC(C)CC
• InChI: InChI=1S/C74H140O17P2/c1-7-11-13-15-17-19-21-23-25-27-29-31-40-46-52-58-73(78)90-69(62-84-71(76)56-50-44-38-30-28-26-24-22-20-18-16-14-12-8-2)64-88-92(80,81)86-60-68(75)61-87-93(82,83)89-65-70(91-74(79)59-53-47-41-35-33-37-43-49-55-67(6)10-4)63-85-72(77)57-51-45-39-34-32-36-42-48-54-66(5)9-3/h19,21,23,25,66-70,75H,7-18,20,22,24,26-65H2,1-6H3,(H,80,81)(H,82,83)/b21-19-,25-23-/t66?,67?,68-,69-,70-/m1/s1
• InChIKey: OSVNVURDSIVGRQ-JWKFHONTSA-N
• XLogP: 21.10
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 71
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1363.86
LogP ≤ 5	21.10
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)-2,3-bis(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate?

The IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-2,3-bis(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate (CID 156953365) is [(2R)-1-[[(2S)-3-[[(2R)-2,3-bis(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate.

What is the SMILES notation for [(2R)-1-[[(2S)-3-[[(2R)-2,3-bis(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate?

The canonical SMILES for [(2R)-1-[[(2S)-3-[[(2R)-2,3-bis(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate is CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-1-[[(2S)-3-[[(2R)-2,3-bis(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate?

The InChIKey is OSVNVURDSIVGRQ-JWKFHONTSA-N. The full InChI is InChI=1S/C74H140O17P2/c1-7-11-13-15-17-19-21-23-25-27-29-31-40-46-52-58-73(78)90-69(62-84-71(76)56-50-44-38-30-28-26-24-22-20-18-16-14-12-8-2)64-88-92(80,81)86-60-68(75)61-87-93(82,83)89-65-70(91-74(79)59-53-47-41-35-33-37-43-49-55-67(6)10-4)63-85-72(77)57-51-45-39-34-32-36-42-48-54-66(5)9-3/h19,21,23,25,66-70,75H,7-18,20,22,24,26-65H2,1-6H3,(H,80,81)(H,82,83)/b21-19-,25-23-/t66?,67?,68-,69-,70-/m1/s1.

What are the key properties of [(2R)-1-[[(2S)-3-[[(2R)-2,3-bis(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate?

[(2R)-1-[[(2S)-3-[[(2R)-2,3-bis(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate has a molecular weight of 1363.86 g/mol, XLogP of 21.10, 71 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)-2,3-bis(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate is sourced from PubChem (CID 156953365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).