[(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hydroxypropyl] nonadecanoate

C42H78O8 — CID 157004325

About [(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hydroxypropyl] nonadecanoate

[(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hydroxypropyl] nonadecanoate (PubChem CID 157004325) has the molecular formula C42H78O8 and a molecular weight of 711.08 g/mol. Its IUPAC name is [(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hydroxypropyl] nonadecanoate.

Molecular Properties

• Compound Name: [(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hydroxypropyl] nonadecanoate
• PubChem CID: 157004325
• Molecular Formula: C42H78O8
• Molecular Weight: 711.08 g/mol
• Exact Mass: 710.57
• IUPAC Name: [(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hydroxypropyl] nonadecanoate
• SMILES: CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCC[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C42H78O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24-28-41(47)49-33-36(44)34-50-42(48)29-25-21-20-23-27-37-38(40(46)32-39(37)45)31-30-35(43)26-22-6-4-2/h30-31,35-40,43-46H,3-29,32-34H2,1-2H3/b31-30+/t35-,36-,37+,38+,39-,40+/m0/s1
• InChIKey: YJOLGDFISZFDBG-BXCMTIIBSA-N
• XLogP: 9.28
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 34
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.08
LogP ≤ 5	9.28
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-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hydroxypropyl] nonadecanoate?

The IUPAC name of [(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hydroxypropyl] nonadecanoate (CID 157004325) is [(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hydroxypropyl] nonadecanoate.

What is the SMILES notation for [(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hydroxypropyl] nonadecanoate?

The canonical SMILES for [(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hydroxypropyl] nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCC[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[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]heptanoyloxy]-2-hydroxypropyl] nonadecanoate?

The InChIKey is YJOLGDFISZFDBG-BXCMTIIBSA-N. The full InChI is InChI=1S/C42H78O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24-28-41(47)49-33-36(44)34-50-42(48)29-25-21-20-23-27-37-38(40(46)32-39(37)45)31-30-35(43)26-22-6-4-2/h30-31,35-40,43-46H,3-29,32-34H2,1-2H3/b31-30+/t35-,36-,37+,38+,39-,40+/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]heptanoyloxy]-2-hydroxypropyl] nonadecanoate?

[(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hydroxypropyl] nonadecanoate has a molecular weight of 711.08 g/mol, XLogP of 9.28, 34 rotatable bonds, 4 hydrogen bond donors, and 8 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]heptanoyloxy]-2-hydroxypropyl] nonadecanoate is sourced from PubChem (CID 157004325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).