[(2R)-2-[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]oxypropyl] 19-methylicosanoate

C47H90O16P2 — CID 156979166

About [(2R)-2-[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]oxypropyl] 19-methylicosanoate

[(2R)-2-[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]oxypropyl] 19-methylicosanoate (PubChem CID 156979166) has the molecular formula C47H90O16P2 and a molecular weight of 973.17 g/mol. Its IUPAC name is [(2R)-2-[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]oxypropyl] 19-methylicosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[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]oxypropyl] 19-methylicosanoate
• PubChem CID: 156979166
• Molecular Formula: C47H90O16P2
• Molecular Weight: 973.17 g/mol
• Exact Mass: 972.57
• IUPAC Name: [(2R)-2-[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]oxypropyl] 19-methylicosanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C47H90O16P2/c1-4-5-21-27-39(48)31-32-43-42(44(50)33-45(43)51)28-23-19-20-25-30-47(53)63-41(37-62-65(57,58)61-35-40(49)34-60-64(54,55)56)36-59-46(52)29-24-18-16-14-12-10-8-6-7-9-11-13-15-17-22-26-38(2)3/h31-32,38-45,48-51H,4-30,33-37H2,1-3H3,(H,57,58)(H2,54,55,56)/b32-31+/t39-,40-,41+,42+,43+,44-,45+/m0/s1
• InChIKey: WMVDIRZTYYZLJY-FMGQZXLGSA-N
• XLogP: 9.53
• TPSA: 256.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 43
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	973.17
LogP ≤ 5	9.53
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)-2-[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]oxypropyl] 19-methylicosanoate?

The IUPAC name of [(2R)-2-[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]oxypropyl] 19-methylicosanoate (CID 156979166) is [(2R)-2-[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]oxypropyl] 19-methylicosanoate.

What is the SMILES notation for [(2R)-2-[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]oxypropyl] 19-methylicosanoate?

The canonical SMILES for [(2R)-2-[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]oxypropyl] 19-methylicosanoate is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)[C@@H](O)C[C@H]1O.

What is the InChIKey of [(2R)-2-[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]oxypropyl] 19-methylicosanoate?

The InChIKey is WMVDIRZTYYZLJY-FMGQZXLGSA-N. The full InChI is InChI=1S/C47H90O16P2/c1-4-5-21-27-39(48)31-32-43-42(44(50)33-45(43)51)28-23-19-20-25-30-47(53)63-41(37-62-65(57,58)61-35-40(49)34-60-64(54,55)56)36-59-46(52)29-24-18-16-14-12-10-8-6-7-9-11-13-15-17-22-26-38(2)3/h31-32,38-45,48-51H,4-30,33-37H2,1-3H3,(H,57,58)(H2,54,55,56)/b32-31+/t39-,40-,41+,42+,43+,44-,45+/m0/s1.

What are the key properties of [(2R)-2-[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]oxypropyl] 19-methylicosanoate?

[(2R)-2-[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]oxypropyl] 19-methylicosanoate has a molecular weight of 973.17 g/mol, XLogP of 9.53, 43 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[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]oxypropyl] 19-methylicosanoate is sourced from PubChem (CID 156979166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).