[(2R)-1-[[(2R)-3-[[(2R)-3-dodecanoyloxy-2-(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 18-methylicosanoate

C73H138O17P2 — CID 156923642

About [(2R)-1-[[(2R)-3-[[(2R)-3-dodecanoyloxy-2-(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 18-methylicosanoate

[(2R)-1-[[(2R)-3-[[(2R)-3-dodecanoyloxy-2-(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 18-methylicosanoate (PubChem CID 156923642) has the molecular formula C73H138O17P2 and a molecular weight of 1349.84 g/mol. Its IUPAC name is [(2R)-1-[[(2R)-3-[[(2R)-3-dodecanoyloxy-2-(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 18-methylicosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2R)-3-[[(2R)-3-dodecanoyloxy-2-(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 18-methylicosanoate
• PubChem CID: 156923642
• Molecular Formula: C73H138O17P2
• Molecular Weight: 1349.84 g/mol
• Exact Mass: 1348.94
• IUPAC Name: [(2R)-1-[[(2R)-3-[[(2R)-3-dodecanoyloxy-2-(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 18-methylicosanoate
• SMILES: CCCCCC/C=C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C73H138O17P2/c1-7-11-13-15-17-19-20-21-22-26-29-33-37-44-50-56-71(76)84-61-68(89-72(77)57-51-45-38-34-30-27-24-23-25-28-32-35-41-47-53-65(5)9-3)63-87-91(79,80)85-59-67(74)60-86-92(81,82)88-64-69(62-83-70(75)55-49-43-36-31-18-16-14-12-8-2)90-73(78)58-52-46-40-39-42-48-54-66(6)10-4/h19-22,65-69,74H,7-18,23-64H2,1-6H3,(H,79,80)(H,81,82)/b20-19-,22-21-/t65?,66?,67-,68-,69-/m1/s1
• InChIKey: RZCJUJBYDALSME-FFWJGMCDSA-N
• XLogP: 20.71
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 70
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1349.84
LogP ≤ 5	20.71
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-[[(2R)-3-[[(2R)-3-dodecanoyloxy-2-(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 18-methylicosanoate?

The IUPAC name of [(2R)-1-[[(2R)-3-[[(2R)-3-dodecanoyloxy-2-(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 18-methylicosanoate (CID 156923642) is [(2R)-1-[[(2R)-3-[[(2R)-3-dodecanoyloxy-2-(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 18-methylicosanoate.

What is the SMILES notation for [(2R)-1-[[(2R)-3-[[(2R)-3-dodecanoyloxy-2-(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 18-methylicosanoate?

The canonical SMILES for [(2R)-1-[[(2R)-3-[[(2R)-3-dodecanoyloxy-2-(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 18-methylicosanoate is CCCCCC/C=C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-1-[[(2R)-3-[[(2R)-3-dodecanoyloxy-2-(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 18-methylicosanoate?

The InChIKey is RZCJUJBYDALSME-FFWJGMCDSA-N. The full InChI is InChI=1S/C73H138O17P2/c1-7-11-13-15-17-19-20-21-22-26-29-33-37-44-50-56-71(76)84-61-68(89-72(77)57-51-45-38-34-30-27-24-23-25-28-32-35-41-47-53-65(5)9-3)63-87-91(79,80)85-59-67(74)60-86-92(81,82)88-64-69(62-83-70(75)55-49-43-36-31-18-16-14-12-8-2)90-73(78)58-52-46-40-39-42-48-54-66(6)10-4/h19-22,65-69,74H,7-18,23-64H2,1-6H3,(H,79,80)(H,81,82)/b20-19-,22-21-/t65?,66?,67-,68-,69-/m1/s1.

What are the key properties of [(2R)-1-[[(2R)-3-[[(2R)-3-dodecanoyloxy-2-(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 18-methylicosanoate?

[(2R)-1-[[(2R)-3-[[(2R)-3-dodecanoyloxy-2-(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 18-methylicosanoate has a molecular weight of 1349.84 g/mol, XLogP of 20.71, 70 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2R)-3-[[(2R)-3-dodecanoyloxy-2-(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 18-methylicosanoate is sourced from PubChem (CID 156923642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).