[(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] 11-methyldodecanoate

C36H64O8 — CID 157006687

About [(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] 11-methyldodecanoate

[(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] 11-methyldodecanoate (PubChem CID 157006687) has the molecular formula C36H64O8 and a molecular weight of 624.90 g/mol. Its IUPAC name is [(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] 11-methyldodecanoate.

Molecular Properties

• Compound Name: [(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] 11-methyldodecanoate
• PubChem CID: 157006687
• Molecular Formula: C36H64O8
• Molecular Weight: 624.90 g/mol
• Exact Mass: 624.46
• IUPAC Name: [(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] 11-methyldodecanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C/CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCC(C)C)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C36H64O8/c1-4-5-13-19-29(37)23-24-32-31(33(39)25-34(32)40)20-15-11-12-17-22-36(42)44-27-30(38)26-43-35(41)21-16-10-8-6-7-9-14-18-28(2)3/h11,15,23-24,28-34,37-40H,4-10,12-14,16-22,25-27H2,1-3H3/b15-11+,24-23+/t29-,30-,31+,32+,33-,34+/m0/s1
• InChIKey: GAAKNEYMDVVECK-XHHHSFIDSA-N
• XLogP: 6.57
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.90
LogP ≤ 5	6.57
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)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] 11-methyldodecanoate?

The IUPAC name of [(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] 11-methyldodecanoate (CID 157006687) is [(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] 11-methyldodecanoate.

What is the SMILES notation for [(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] 11-methyldodecanoate?

The canonical SMILES for [(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] 11-methyldodecanoate is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C/CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCC(C)C)[C@@H](O)C[C@H]1O.

What is the InChIKey of [(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] 11-methyldodecanoate?

The InChIKey is GAAKNEYMDVVECK-XHHHSFIDSA-N. The full InChI is InChI=1S/C36H64O8/c1-4-5-13-19-29(37)23-24-32-31(33(39)25-34(32)40)20-15-11-12-17-22-36(42)44-27-30(38)26-43-35(41)21-16-10-8-6-7-9-14-18-28(2)3/h11,15,23-24,28-34,37-40H,4-10,12-14,16-22,25-27H2,1-3H3/b15-11+,24-23+/t29-,30-,31+,32+,33-,34+/m0/s1.

What are the key properties of [(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] 11-methyldodecanoate?

[(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] 11-methyldodecanoate has a molecular weight of 624.90 g/mol, XLogP of 6.57, 26 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] 11-methyldodecanoate is sourced from PubChem (CID 157006687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).