[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropan-2-yl] 22-methyltricosanoate

C50H89O13P — CID 156975614

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropan-2-yl] 22-methyltricosanoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropan-2-yl] 22-methyltricosanoate (PubChem CID 156975614) has the molecular formula C50H89O13P and a molecular weight of 929.22 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropan-2-yl] 22-methyltricosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropan-2-yl] 22-methyltricosanoate
• PubChem CID: 156975614
• Molecular Formula: C50H89O13P
• Molecular Weight: 929.22 g/mol
• Exact Mass: 928.60
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropan-2-yl] 22-methyltricosanoate
• SMILES: CC/C=C\C[C@@H](O)/C=C/C=C/C=C\C=C/[C@H](O)[C@@H](O)CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C50H89O13P/c1-4-5-26-33-44(52)34-28-23-20-21-24-29-35-47(54)48(55)36-31-38-49(56)60-41-46(42-62-64(58,59)61-40-45(53)39-51)63-50(57)37-30-25-19-17-15-13-11-9-7-6-8-10-12-14-16-18-22-27-32-43(2)3/h5,20-21,23-24,26,28-29,34-35,43-48,51-55H,4,6-19,22,25,27,30-33,36-42H2,1-3H3,(H,58,59)/b23-20+,24-21-,26-5-,34-28+,35-29-/t44-,45+,46-,47+,48+/m1/s1
• InChIKey: OTBCUZCXDBZLRE-WORGBUMYSA-N
• XLogP: 10.22
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 44
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	929.22
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropan-2-yl] 22-methyltricosanoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropan-2-yl] 22-methyltricosanoate (CID 156975614) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropan-2-yl] 22-methyltricosanoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropan-2-yl] 22-methyltricosanoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropan-2-yl] 22-methyltricosanoate is CC/C=C\C[C@@H](O)/C=C/C=C/C=C\C=C/[C@H](O)[C@@H](O)CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropan-2-yl] 22-methyltricosanoate?

The InChIKey is OTBCUZCXDBZLRE-WORGBUMYSA-N. The full InChI is InChI=1S/C50H89O13P/c1-4-5-26-33-44(52)34-28-23-20-21-24-29-35-47(54)48(55)36-31-38-49(56)60-41-46(42-62-64(58,59)61-40-45(53)39-51)63-50(57)37-30-25-19-17-15-13-11-9-7-6-8-10-12-14-16-18-22-27-32-43(2)3/h5,20-21,23-24,26,28-29,34-35,43-48,51-55H,4,6-19,22,25,27,30-33,36-42H2,1-3H3,(H,58,59)/b23-20+,24-21-,26-5-,34-28+,35-29-/t44-,45+,46-,47+,48+/m1/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropan-2-yl] 22-methyltricosanoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropan-2-yl] 22-methyltricosanoate has a molecular weight of 929.22 g/mol, XLogP of 10.22, 44 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropan-2-yl] 22-methyltricosanoate is sourced from PubChem (CID 156975614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).