[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (Z)-nonadec-9-enoate

C43H77O10P — CID 52926760

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (Z)-nonadec-9-enoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (Z)-nonadec-9-enoate (PubChem CID 52926760) has the molecular formula C43H77O10P and a molecular weight of 785.05 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (Z)-nonadec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (Z)-nonadec-9-enoate
• PubChem CID: 52926760
• Molecular Formula: C43H77O10P
• Molecular Weight: 785.05 g/mol
• Exact Mass: 784.53
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (Z)-nonadec-9-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C43H77O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-42(46)50-38-41(39-52-54(48,49)51-37-40(45)36-44)53-43(47)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18-21,40-41,44-45H,3-5,7,9-11,13,15-17,22-39H2,1-2H3,(H,48,49)/b8-6-,14-12-,20-18-,21-19-/t40-,41+/m0/s1
• InChIKey: BLJBKYUMFRTWIY-FKWMZLEJSA-N
• XLogP: 10.95
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 39
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.05
LogP ≤ 5	10.95
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)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (Z)-nonadec-9-enoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (Z)-nonadec-9-enoate (CID 52926760) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (Z)-nonadec-9-enoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (Z)-nonadec-9-enoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (Z)-nonadec-9-enoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (Z)-nonadec-9-enoate?

The InChIKey is BLJBKYUMFRTWIY-FKWMZLEJSA-N. The full InChI is InChI=1S/C43H77O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-42(46)50-38-41(39-52-54(48,49)51-37-40(45)36-44)53-43(47)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18-21,40-41,44-45H,3-5,7,9-11,13,15-17,22-39H2,1-2H3,(H,48,49)/b8-6-,14-12-,20-18-,21-19-/t40-,41+/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (Z)-nonadec-9-enoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (Z)-nonadec-9-enoate has a molecular weight of 785.05 g/mol, XLogP of 10.95, 39 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (Z)-nonadec-9-enoate is sourced from PubChem (CID 52926760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).