[(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] (Z)-octadec-11-enoate

C41H75O11P — CID 156967130

About [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] (Z)-octadec-11-enoate

[(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] (Z)-octadec-11-enoate (PubChem CID 156967130) has the molecular formula C41H75O11P and a molecular weight of 775.01 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-phosphonooxypropan-2-yl] (Z)-octadec-11-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] (Z)-octadec-11-enoate
• PubChem CID: 156967130
• Molecular Formula: C41H75O11P
• Molecular Weight: 775.01 g/mol
• Exact Mass: 774.50
• IUPAC Name: [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] (Z)-octadec-11-enoate
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O)COP(=O)(O)O
• InChI: InChI=1S/C41H75O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-41(46)52-35(33-51-53(47,48)49)32-50-40(45)27-23-20-19-22-26-36-37(39(44)31-38(36)43)30-29-34(42)25-21-6-4-2/h10-11,29-30,34-39,42-44H,3-9,12-28,31-33H2,1-2H3,(H2,47,48,49)/b11-10-,30-29+/t34-,35+,36+,37+,38-,39+/m0/s1
• InChIKey: QTDRINOJEPTDHM-SDVXTUTHSA-N
• XLogP: 8.78
• TPSA: 180.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 34
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.01
LogP ≤ 5	8.78
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)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] (Z)-octadec-11-enoate?

The IUPAC name of [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] (Z)-octadec-11-enoate (CID 156967130) is [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] (Z)-octadec-11-enoate.

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-phosphonooxypropan-2-yl] (Z)-octadec-11-enoate?

The canonical SMILES for [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] (Z)-octadec-11-enoate is CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O)COP(=O)(O)O.

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-phosphonooxypropan-2-yl] (Z)-octadec-11-enoate?

The InChIKey is QTDRINOJEPTDHM-SDVXTUTHSA-N. The full InChI is InChI=1S/C41H75O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-41(46)52-35(33-51-53(47,48)49)32-50-40(45)27-23-20-19-22-26-36-37(39(44)31-38(36)43)30-29-34(42)25-21-6-4-2/h10-11,29-30,34-39,42-44H,3-9,12-28,31-33H2,1-2H3,(H2,47,48,49)/b11-10-,30-29+/t34-,35+,36+,37+,38-,39+/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-phosphonooxypropan-2-yl] (Z)-octadec-11-enoate?

[(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] (Z)-octadec-11-enoate has a molecular weight of 775.01 g/mol, XLogP of 8.78, 34 rotatable bonds, 5 hydrogen bond donors, and 9 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-phosphonooxypropan-2-yl] (Z)-octadec-11-enoate is sourced from PubChem (CID 156967130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).