[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] heptadecanoate

C40H75O11P — CID 156966921

About [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] heptadecanoate

[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] heptadecanoate (PubChem CID 156966921) has the molecular formula C40H75O11P and a molecular weight of 763.00 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-phosphonooxypropyl] heptadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] heptadecanoate
• PubChem CID: 156966921
• Molecular Formula: C40H75O11P
• Molecular Weight: 763.00 g/mol
• Exact Mass: 762.50
• IUPAC Name: [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] heptadecanoate
• SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCC[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C40H75O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-22-26-39(44)49-31-34(32-50-52(46,47)48)51-40(45)27-23-19-18-21-25-35-36(38(43)30-37(35)42)29-28-33(41)24-20-6-4-2/h28-29,33-38,41-43H,3-27,30-32H2,1-2H3,(H2,46,47,48)/b29-28+/t33-,34+,35+,36+,37-,38+/m0/s1
• InChIKey: IIGGUXWGPUCVSY-XELGQWLASA-N
• XLogP: 8.62
• TPSA: 180.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 34
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.00
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	5
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)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] heptadecanoate?

The IUPAC name of [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] heptadecanoate (CID 156966921) is [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] heptadecanoate.

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-phosphonooxypropyl] heptadecanoate?

The canonical SMILES for [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] heptadecanoate is CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCC[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[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-phosphonooxypropyl] heptadecanoate?

The InChIKey is IIGGUXWGPUCVSY-XELGQWLASA-N. The full InChI is InChI=1S/C40H75O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-22-26-39(44)49-31-34(32-50-52(46,47)48)51-40(45)27-23-19-18-21-25-35-36(38(43)30-37(35)42)29-28-33(41)24-20-6-4-2/h28-29,33-38,41-43H,3-27,30-32H2,1-2H3,(H2,46,47,48)/b29-28+/t33-,34+,35+,36+,37-,38+/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-phosphonooxypropyl] heptadecanoate?

[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] heptadecanoate has a molecular weight of 763.00 g/mol, XLogP of 8.62, 34 rotatable bonds, 5 hydrogen bond donors, and 9 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-phosphonooxypropyl] heptadecanoate is sourced from PubChem (CID 156966921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).