[(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] 11-methyldodecanoate

C36H64O9 — CID 157006683

About [(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] 11-methyldodecanoate

[(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] 11-methyldodecanoate (PubChem CID 157006683) has the molecular formula C36H64O9 and a molecular weight of 640.90 g/mol. Its IUPAC name is [(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] 11-methyldodecanoate.

Molecular Properties

• Compound Name: [(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] 11-methyldodecanoate
• PubChem CID: 157006683
• Molecular Formula: C36H64O9
• Molecular Weight: 640.90 g/mol
• Exact Mass: 640.46
• IUPAC Name: [(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] 11-methyldodecanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CC(=O)CCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCC(C)C)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C36H64O9/c1-4-5-11-17-28(37)21-22-31-32(34(41)24-33(31)40)23-29(38)18-14-15-20-36(43)45-26-30(39)25-44-35(42)19-13-10-8-6-7-9-12-16-27(2)3/h21-22,27-28,30-34,37,39-41H,4-20,23-26H2,1-3H3/b22-21+/t28-,30-,31+,32+,33+,34-/m0/s1
• InChIKey: RRXWJNOLOXXGCZ-MHODNDNJSA-N
• XLogP: 5.98
• TPSA: 150.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.90
LogP ≤ 5	5.98
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'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] 11-methyldodecanoate?

The IUPAC name of [(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] 11-methyldodecanoate (CID 157006683) is [(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] 11-methyldodecanoate.

What is the SMILES notation for [(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] 11-methyldodecanoate?

The canonical SMILES for [(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] 11-methyldodecanoate is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CC(=O)CCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCC(C)C)[C@@H](O)C[C@H]1O.

What is the InChIKey of [(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] 11-methyldodecanoate?

The InChIKey is RRXWJNOLOXXGCZ-MHODNDNJSA-N. The full InChI is InChI=1S/C36H64O9/c1-4-5-11-17-28(37)21-22-31-32(34(41)24-33(31)40)23-29(38)18-14-15-20-36(43)45-26-30(39)25-44-35(42)19-13-10-8-6-7-9-12-16-27(2)3/h21-22,27-28,30-34,37,39-41H,4-20,23-26H2,1-3H3/b22-21+/t28-,30-,31+,32+,33+,34-/m0/s1.

What are the key properties of [(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] 11-methyldodecanoate?

[(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] 11-methyldodecanoate has a molecular weight of 640.90 g/mol, XLogP of 5.98, 27 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] 11-methyldodecanoate is sourced from PubChem (CID 157006683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).