[(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 11-methyldodecanoate

C36H62O8 — CID 157006678

About [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 11-methyldodecanoate

[(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 11-methyldodecanoate (PubChem CID 157006678) has the molecular formula C36H62O8 and a molecular weight of 622.88 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 11-methyldodecanoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 11-methyldodecanoate
• PubChem CID: 157006678
• Molecular Formula: C36H62O8
• Molecular Weight: 622.88 g/mol
• Exact Mass: 622.44
• IUPAC Name: [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 11-methyldodecanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCC(C)C
• InChI: InChI=1S/C36H62O8/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/h11,15,23-24,28-33,37-39H,4-10,12-14,16-22,25-27H2,1-3H3/b15-11-,24-23+/t29-,30+,31+,32+,33-/m0/s1
• InChIKey: GZBAHCIUDWUYCB-UFLJZKCYSA-N
• XLogP: 6.78
• TPSA: 130.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.88
LogP ≤ 5	6.78
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 [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 11-methyldodecanoate?

The IUPAC name of [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 11-methyldodecanoate (CID 157006678) is [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 11-methyldodecanoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 11-methyldodecanoate?

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

What is the InChIKey of [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 11-methyldodecanoate?

The InChIKey is GZBAHCIUDWUYCB-UFLJZKCYSA-N. The full InChI is InChI=1S/C36H62O8/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/h11,15,23-24,28-33,37-39H,4-10,12-14,16-22,25-27H2,1-3H3/b15-11-,24-23+/t29-,30+,31+,32+,33-/m0/s1.

What are the key properties of [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 11-methyldodecanoate?

[(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 11-methyldodecanoate has a molecular weight of 622.88 g/mol, XLogP of 6.78, 26 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 11-methyldodecanoate is sourced from PubChem (CID 157006678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).