[(2R)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate

C51H96O16P2 — CID 156978064

About [(2R)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate

[(2R)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate (PubChem CID 156978064) has the molecular formula C51H96O16P2 and a molecular weight of 1027.26 g/mol. Its IUPAC name is [(2R)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate
• PubChem CID: 156978064
• Molecular Formula: C51H96O16P2
• Molecular Weight: 1027.26 g/mol
• Exact Mass: 1026.62
• IUPAC Name: [(2R)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C51H96O16P2/c1-4-6-25-31-43(52)35-36-47-46(48(54)37-49(47)55)32-27-23-24-28-33-50(56)63-40-45(41-66-69(61,62)65-39-44(53)38-64-68(58,59)60)67-51(57)34-29-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-26-30-42(3)5-2/h23,27,35-36,42-49,52-55H,4-22,24-26,28-34,37-41H2,1-3H3,(H,61,62)(H2,58,59,60)/b27-23+,36-35+/t42?,43-,44-,45+,46+,47+,48-,49+/m0/s1
• InChIKey: STLLRRIKMXXQIS-AFKFESIRSA-N
• XLogP: 10.87
• TPSA: 256.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 46
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1027.26
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate?

The IUPAC name of [(2R)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate (CID 156978064) is [(2R)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate.

What is the SMILES notation for [(2R)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate?

The canonical SMILES for [(2R)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)[C@@H](O)C[C@H]1O.

What is the InChIKey of [(2R)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate?

The InChIKey is STLLRRIKMXXQIS-AFKFESIRSA-N. The full InChI is InChI=1S/C51H96O16P2/c1-4-6-25-31-43(52)35-36-47-46(48(54)37-49(47)55)32-27-23-24-28-33-50(56)63-40-45(41-66-69(61,62)65-39-44(53)38-64-68(58,59)60)67-51(57)34-29-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-26-30-42(3)5-2/h23,27,35-36,42-49,52-55H,4-22,24-26,28-34,37-41H2,1-3H3,(H,61,62)(H2,58,59,60)/b27-23+,36-35+/t42?,43-,44-,45+,46+,47+,48-,49+/m0/s1.

What are the key properties of [(2R)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate?

[(2R)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate has a molecular weight of 1027.26 g/mol, XLogP of 10.87, 46 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate is sourced from PubChem (CID 156978064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).