[(2S)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropan-2-yl] icosanoate

C43H78O8 — CID 157004399

About [(2S)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropan-2-yl] icosanoate

[(2S)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropan-2-yl] icosanoate (PubChem CID 157004399) has the molecular formula C43H78O8 and a molecular weight of 723.09 g/mol. Its IUPAC name is [(2S)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropan-2-yl] icosanoate.

Molecular Properties

• Compound Name: [(2S)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropan-2-yl] icosanoate
• PubChem CID: 157004399
• Molecular Formula: C43H78O8
• Molecular Weight: 723.09 g/mol
• Exact Mass: 722.57
• IUPAC Name: [(2S)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropan-2-yl] icosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C/C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C43H78O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-30-43(49)51-37(34-44)35-50-42(48)29-25-22-21-24-28-38-39(41(47)33-40(38)46)32-31-36(45)27-23-6-4-2/h21,24,31-32,36-41,44-47H,3-20,22-23,25-30,33-35H2,1-2H3/b24-21+,32-31+/t36-,37-,38+,39+,40-,41+/m0/s1
• InChIKey: FKDCEGNBGDEAEH-FONUXHDMSA-N
• XLogP: 9.45
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 34
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.09
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropan-2-yl] icosanoate?

The IUPAC name of [(2S)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropan-2-yl] icosanoate (CID 157004399) is [(2S)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropan-2-yl] icosanoate.

What is the SMILES notation for [(2S)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropan-2-yl] icosanoate?

The canonical SMILES for [(2S)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropan-2-yl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C/C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O.

What is the InChIKey of [(2S)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropan-2-yl] icosanoate?

The InChIKey is FKDCEGNBGDEAEH-FONUXHDMSA-N. The full InChI is InChI=1S/C43H78O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-30-43(49)51-37(34-44)35-50-42(48)29-25-22-21-24-28-38-39(41(47)33-40(38)46)32-31-36(45)27-23-6-4-2/h21,24,31-32,36-41,44-47H,3-20,22-23,25-30,33-35H2,1-2H3/b24-21+,32-31+/t36-,37-,38+,39+,40-,41+/m0/s1.

What are the key properties of [(2S)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropan-2-yl] icosanoate?

[(2S)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropan-2-yl] icosanoate has a molecular weight of 723.09 g/mol, XLogP of 9.45, 34 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropan-2-yl] icosanoate is sourced from PubChem (CID 157004399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).