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

C35H62O8 — CID 157006920

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

[(2S)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-hydroxypropyl] 12-methyltridecanoate (PubChem CID 157006920) has the molecular formula C35H62O8 and a molecular weight of 610.87 g/mol. Its IUPAC name is [(2S)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-hydroxypropyl] 12-methyltridecanoate.

Molecular Properties

• Compound Name: [(2S)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-hydroxypropyl] 12-methyltridecanoate
• PubChem CID: 157006920
• Molecular Formula: C35H62O8
• Molecular Weight: 610.87 g/mol
• Exact Mass: 610.44
• IUPAC Name: [(2S)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-hydroxypropyl] 12-methyltridecanoate
• SMILES: CCCCC[C@@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC(C)C)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C35H62O8/c1-4-5-12-18-28(37)22-23-31-30(32(38)24-33(31)39)19-15-16-21-35(41)43-29(25-36)26-42-34(40)20-14-11-9-7-6-8-10-13-17-27(2)3/h15-16,22-23,27-33,36-39H,4-14,17-21,24-26H2,1-3H3/b16-15-,23-22+/t28-,29+,30+,31-,32+,33-/m1/s1
• InChIKey: CBIFICRBIHNYMH-GPHQELMTSA-N
• XLogP: 6.18
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.87
LogP ≤ 5	6.18
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-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-hydroxypropyl] 12-methyltridecanoate?

The IUPAC name of [(2S)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-hydroxypropyl] 12-methyltridecanoate (CID 157006920) is [(2S)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-hydroxypropyl] 12-methyltridecanoate.

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

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

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

The InChIKey is CBIFICRBIHNYMH-GPHQELMTSA-N. The full InChI is InChI=1S/C35H62O8/c1-4-5-12-18-28(37)22-23-31-30(32(38)24-33(31)39)19-15-16-21-35(41)43-29(25-36)26-42-34(40)20-14-11-9-7-6-8-10-13-17-27(2)3/h15-16,22-23,27-33,36-39H,4-14,17-21,24-26H2,1-3H3/b16-15-,23-22+/t28-,29+,30+,31-,32+,33-/m1/s1.

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

[(2S)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-hydroxypropyl] 12-methyltridecanoate has a molecular weight of 610.87 g/mol, XLogP of 6.18, 25 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-hydroxypropyl] 12-methyltridecanoate is sourced from PubChem (CID 157006920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).