[(2S)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropyl] 12-methyltridecanoate

C37H66O8 — CID 157006892

About [(2S)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropyl] 12-methyltridecanoate

[(2S)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropyl] 12-methyltridecanoate (PubChem CID 157006892) has the molecular formula C37H66O8 and a molecular weight of 638.93 g/mol. Its IUPAC name is [(2S)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropyl] 12-methyltridecanoate.

Molecular Properties

• Compound Name: [(2S)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropyl] 12-methyltridecanoate
• PubChem CID: 157006892
• Molecular Formula: C37H66O8
• Molecular Weight: 638.93 g/mol
• Exact Mass: 638.48
• IUPAC Name: [(2S)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropyl] 12-methyltridecanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC(C)C)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C37H66O8/c1-4-5-14-20-30(39)24-25-33-32(34(40)26-35(33)41)21-16-12-13-18-23-37(43)45-31(27-38)28-44-36(42)22-17-11-9-7-6-8-10-15-19-29(2)3/h12,16,24-25,29-35,38-41H,4-11,13-15,17-23,26-28H2,1-3H3/b16-12+,25-24+/t30-,31-,32+,33+,34-,35+/m0/s1
• InChIKey: OKJVGEITRHJCRV-HBJXPGMHSA-N
• XLogP: 6.96
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.93
LogP ≤ 5	6.96
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)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropyl] 12-methyltridecanoate?

The IUPAC name of [(2S)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropyl] 12-methyltridecanoate (CID 157006892) is [(2S)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropyl] 12-methyltridecanoate.

What is the SMILES notation for [(2S)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropyl] 12-methyltridecanoate?

The canonical SMILES for [(2S)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropyl] 12-methyltridecanoate is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC(C)C)[C@@H](O)C[C@H]1O.

What is the InChIKey of [(2S)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropyl] 12-methyltridecanoate?

The InChIKey is OKJVGEITRHJCRV-HBJXPGMHSA-N. The full InChI is InChI=1S/C37H66O8/c1-4-5-14-20-30(39)24-25-33-32(34(40)26-35(33)41)21-16-12-13-18-23-37(43)45-31(27-38)28-44-36(42)22-17-11-9-7-6-8-10-15-19-29(2)3/h12,16,24-25,29-35,38-41H,4-11,13-15,17-23,26-28H2,1-3H3/b16-12+,25-24+/t30-,31-,32+,33+,34-,35+/m0/s1.

What are the key properties of [(2S)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropyl] 12-methyltridecanoate?

[(2S)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropyl] 12-methyltridecanoate has a molecular weight of 638.93 g/mol, XLogP of 6.96, 27 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropyl] 12-methyltridecanoate is sourced from PubChem (CID 157006892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).