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

C58H108O17P2 — CID 131823745

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

[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate (PubChem CID 131823745) has the molecular formula C58H108O17P2 and a molecular weight of 1139.43 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate
• PubChem CID: 131823745
• Molecular Formula: C58H108O17P2
• Molecular Weight: 1139.43 g/mol
• Exact Mass: 1138.71
• IUPAC Name: [(2R)-1-[[(2S)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate
• SMILES: CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCC
• InChI: InChI=1S/C58H108O17P2/c1-6-10-13-16-17-18-19-20-21-22-23-24-29-34-39-44-58(63)75-54(48-69-56(61)42-37-33-28-26-25-27-32-35-40-51(5)9-4)50-73-77(66,67)71-46-52(59)45-70-76(64,65)72-49-53(74-57(62)43-38-31-15-12-8-3)47-68-55(60)41-36-30-14-11-7-2/h18-21,51-54,59H,6-17,22-50H2,1-5H3,(H,64,65)(H,66,67)/b19-18-,21-20-/t51?,52-,53+,54+/m0/s1
• InChIKey: RWFGITMKOXPCEW-KIMFCQDFSA-N
• XLogP: 15.01
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 56
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.43
LogP ≤ 5	15.01
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-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate?

The IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate (CID 131823745) is [(2R)-1-[[(2S)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate.

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

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

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

The InChIKey is RWFGITMKOXPCEW-KIMFCQDFSA-N. The full InChI is InChI=1S/C58H108O17P2/c1-6-10-13-16-17-18-19-20-21-22-23-24-29-34-39-44-58(63)75-54(48-69-56(61)42-37-33-28-26-25-27-32-35-40-51(5)9-4)50-73-77(66,67)71-46-52(59)45-70-76(64,65)72-49-53(74-57(62)43-38-31-15-12-8-3)47-68-55(60)41-36-30-14-11-7-2/h18-21,51-54,59H,6-17,22-50H2,1-5H3,(H,64,65)(H,66,67)/b19-18-,21-20-/t51?,52-,53+,54+/m0/s1.

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

[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate has a molecular weight of 1139.43 g/mol, XLogP of 15.01, 56 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-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate is sourced from PubChem (CID 131823745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).