[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-7-enoate

C38H71O10P — CID 134783575

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-7-enoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-7-enoate (PubChem CID 134783575) has the molecular formula C38H71O10P and a molecular weight of 718.95 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-7-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-7-enoate
• PubChem CID: 134783575
• Molecular Formula: C38H71O10P
• Molecular Weight: 718.95 g/mol
• Exact Mass: 718.48
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-7-enoate
• SMILES: CCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCC/C=C/CCCCCCCCCC
• InChI: InChI=1S/C38H71O10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-38(42)48-36(34-47-49(43,44)46-32-35(40)31-39)33-45-37(41)29-27-25-23-21-19-14-12-10-8-6-4-2/h10,12,18,20,35-36,39-40H,3-9,11,13-17,19,21-34H2,1-2H3,(H,43,44)/b12-10+,20-18+/t35-,36+/m0/s1
• InChIKey: ZCNBPGJYCXWBAX-NXXKTIBESA-N
• XLogP: 9.44
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.95
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-7-enoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-7-enoate (CID 134783575) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-7-enoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-7-enoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-7-enoate is CCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCC/C=C/CCCCCCCCCC.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-7-enoate?

The InChIKey is ZCNBPGJYCXWBAX-NXXKTIBESA-N. The full InChI is InChI=1S/C38H71O10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-38(42)48-36(34-47-49(43,44)46-32-35(40)31-39)33-45-37(41)29-27-25-23-21-19-14-12-10-8-6-4-2/h10,12,18,20,35-36,39-40H,3-9,11,13-17,19,21-34H2,1-2H3,(H,43,44)/b12-10+,20-18+/t35-,36+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-7-enoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-7-enoate has a molecular weight of 718.95 g/mol, XLogP of 9.44, 36 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-7-enoate is sourced from PubChem (CID 134783575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).