[(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 20-methylhenicosanoate

C48H92O16P2 — CID 156979271

About [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 20-methylhenicosanoate

[(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 20-methylhenicosanoate (PubChem CID 156979271) has the molecular formula C48H92O16P2 and a molecular weight of 987.20 g/mol. Its IUPAC name is [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 20-methylhenicosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 20-methylhenicosanoate
• PubChem CID: 156979271
• Molecular Formula: C48H92O16P2
• Molecular Weight: 987.20 g/mol
• Exact Mass: 986.59
• IUPAC Name: [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 20-methylhenicosanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C48H92O16P2/c1-4-5-22-28-40(49)32-33-44-43(45(51)34-46(44)52)29-24-20-21-25-30-47(53)60-37-42(38-63-66(58,59)62-36-41(50)35-61-65(55,56)57)64-48(54)31-26-19-17-15-13-11-9-7-6-8-10-12-14-16-18-23-27-39(2)3/h32-33,39-46,49-52H,4-31,34-38H2,1-3H3,(H,58,59)(H2,55,56,57)/b33-32+/t40-,41-,42+,43+,44+,45-,46+/m0/s1
• InChIKey: MRFZGHRCVHJPHG-VDGVFTGWSA-N
• XLogP: 9.92
• TPSA: 256.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 44
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	987.20
LogP ≤ 5	9.92
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-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 20-methylhenicosanoate?

The IUPAC name of [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 20-methylhenicosanoate (CID 156979271) is [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 20-methylhenicosanoate.

What is the SMILES notation for [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 20-methylhenicosanoate?

The canonical SMILES for [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 20-methylhenicosanoate is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C)[C@@H](O)C[C@H]1O.

What is the InChIKey of [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 20-methylhenicosanoate?

The InChIKey is MRFZGHRCVHJPHG-VDGVFTGWSA-N. The full InChI is InChI=1S/C48H92O16P2/c1-4-5-22-28-40(49)32-33-44-43(45(51)34-46(44)52)29-24-20-21-25-30-47(53)60-37-42(38-63-66(58,59)62-36-41(50)35-61-65(55,56)57)64-48(54)31-26-19-17-15-13-11-9-7-6-8-10-12-14-16-18-23-27-39(2)3/h32-33,39-46,49-52H,4-31,34-38H2,1-3H3,(H,58,59)(H2,55,56,57)/b33-32+/t40-,41-,42+,43+,44+,45-,46+/m0/s1.

What are the key properties of [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 20-methylhenicosanoate?

[(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 20-methylhenicosanoate has a molecular weight of 987.20 g/mol, XLogP of 9.92, 44 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 20-methylhenicosanoate is sourced from PubChem (CID 156979271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).