[(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate

C40H73O11P — CID 156971275

About [(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate

[(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate (PubChem CID 156971275) has the molecular formula C40H73O11P and a molecular weight of 760.99 g/mol. Its IUPAC name is [(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate
• PubChem CID: 156971275
• Molecular Formula: C40H73O11P
• Molecular Weight: 760.99 g/mol
• Exact Mass: 760.49
• IUPAC Name: [(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C40H73O11P/c1-4-5-17-23-33(41)27-28-36-35(37(42)29-38(36)43)24-19-15-16-20-25-39(44)49-30-34(31-50-52(46,47)48)51-40(45)26-21-14-12-10-8-6-7-9-11-13-18-22-32(2)3/h27-28,32-36,38,41,43H,4-26,29-31H2,1-3H3,(H2,46,47,48)/b28-27+/t33-,34+,35+,36+,38+/m0/s1
• InChIKey: VNORUOUAQSZYDF-XWSHQURNSA-N
• XLogP: 8.68
• TPSA: 176.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.99
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate?

The IUPAC name of [(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate (CID 156971275) is [(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate.

What is the SMILES notation for [(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate?

The canonical SMILES for [(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate is CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate?

The InChIKey is VNORUOUAQSZYDF-XWSHQURNSA-N. The full InChI is InChI=1S/C40H73O11P/c1-4-5-17-23-33(41)27-28-36-35(37(42)29-38(36)43)24-19-15-16-20-25-39(44)49-30-34(31-50-52(46,47)48)51-40(45)26-21-14-12-10-8-6-7-9-11-13-18-22-32(2)3/h27-28,32-36,38,41,43H,4-26,29-31H2,1-3H3,(H2,46,47,48)/b28-27+/t33-,34+,35+,36+,38+/m0/s1.

What are the key properties of [(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate?

[(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate has a molecular weight of 760.99 g/mol, XLogP of 8.68, 33 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate is sourced from PubChem (CID 156971275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).