[(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 13-methyltetradecanoate

C41H76O16P2 — CID 156978544

About [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 13-methyltetradecanoate

[(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 13-methyltetradecanoate (PubChem CID 156978544) has the molecular formula C41H76O16P2 and a molecular weight of 886.99 g/mol. Its IUPAC name is [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 13-methyltetradecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 13-methyltetradecanoate
• PubChem CID: 156978544
• Molecular Formula: C41H76O16P2
• Molecular Weight: 886.99 g/mol
• Exact Mass: 886.46
• IUPAC Name: [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 13-methyltetradecanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1CCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCC(C)C
• InChI: InChI=1S/C41H76O16P2/c1-4-5-15-21-33(42)25-26-37-36(38(44)27-39(37)45)22-17-13-14-18-23-40(46)53-30-35(31-56-59(51,52)55-29-34(43)28-54-58(48,49)50)57-41(47)24-19-12-10-8-6-7-9-11-16-20-32(2)3/h25-26,32-38,42-44H,4-24,27-31H2,1-3H3,(H,51,52)(H2,48,49,50)/b26-25+/t33-,34-,35+,36+,37+,38-/m0/s1
• InChIKey: ZGMKYRQEFIHVHC-WUTYRRIPSA-N
• XLogP: 7.40
• TPSA: 252.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 37
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	886.99
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	6
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,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 13-methyltetradecanoate?

The IUPAC name of [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 13-methyltetradecanoate (CID 156978544) is [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 13-methyltetradecanoate.

What is the SMILES notation for [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 13-methyltetradecanoate?

The canonical SMILES for [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 13-methyltetradecanoate is CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1CCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 13-methyltetradecanoate?

The InChIKey is ZGMKYRQEFIHVHC-WUTYRRIPSA-N. The full InChI is InChI=1S/C41H76O16P2/c1-4-5-15-21-33(42)25-26-37-36(38(44)27-39(37)45)22-17-13-14-18-23-40(46)53-30-35(31-56-59(51,52)55-29-34(43)28-54-58(48,49)50)57-41(47)24-19-12-10-8-6-7-9-11-16-20-32(2)3/h25-26,32-38,42-44H,4-24,27-31H2,1-3H3,(H,51,52)(H2,48,49,50)/b26-25+/t33-,34-,35+,36+,37+,38-/m0/s1.

What are the key properties of [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 13-methyltetradecanoate?

[(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 13-methyltetradecanoate has a molecular weight of 886.99 g/mol, XLogP of 7.40, 37 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 13-methyltetradecanoate is sourced from PubChem (CID 156978544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).