[(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] 12-methyltetradecanoate

C38H68O8 — CID 157005771

About [(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] 12-methyltetradecanoate

[(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] 12-methyltetradecanoate (PubChem CID 157005771) has the molecular formula C38H68O8 and a molecular weight of 652.95 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] 12-methyltetradecanoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] 12-methyltetradecanoate
• PubChem CID: 157005771
• Molecular Formula: C38H68O8
• Molecular Weight: 652.95 g/mol
• Exact Mass: 652.49
• IUPAC Name: [(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] 12-methyltetradecanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC(C)CC
• InChI: InChI=1S/C38H68O8/c1-4-6-15-21-31(40)25-26-34-33(35(41)27-36(34)42)22-17-13-14-18-23-37(43)45-29-32(28-39)46-38(44)24-19-12-10-8-7-9-11-16-20-30(3)5-2/h25-26,30-34,36,39-40,42H,4-24,27-29H2,1-3H3/b26-25+/t30?,31-,32-,33+,34+,36+/m0/s1
• InChIKey: RSBSXBAMLXKEHC-GQZAJFMMSA-N
• XLogP: 7.78
• TPSA: 130.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 29
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.95
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	3
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-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] 12-methyltetradecanoate?

The IUPAC name of [(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] 12-methyltetradecanoate (CID 157005771) is [(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] 12-methyltetradecanoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] 12-methyltetradecanoate?

The canonical SMILES for [(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] 12-methyltetradecanoate is CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC(C)CC.

What is the InChIKey of [(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] 12-methyltetradecanoate?

The InChIKey is RSBSXBAMLXKEHC-GQZAJFMMSA-N. The full InChI is InChI=1S/C38H68O8/c1-4-6-15-21-31(40)25-26-34-33(35(41)27-36(34)42)22-17-13-14-18-23-37(43)45-29-32(28-39)46-38(44)24-19-12-10-8-7-9-11-16-20-30(3)5-2/h25-26,30-34,36,39-40,42H,4-24,27-29H2,1-3H3/b26-25+/t30?,31-,32-,33+,34+,36+/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] 12-methyltetradecanoate?

[(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] 12-methyltetradecanoate has a molecular weight of 652.95 g/mol, XLogP of 7.78, 29 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] 12-methyltetradecanoate is sourced from PubChem (CID 157005771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).