[(2S)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 10-methylundecanoate

C35H60O8 — CID 157006472

About [(2S)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 10-methylundecanoate

[(2S)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 10-methylundecanoate (PubChem CID 157006472) has the molecular formula C35H60O8 and a molecular weight of 608.86 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 10-methylundecanoate.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 10-methylundecanoate
• PubChem CID: 157006472
• Molecular Formula: C35H60O8
• Molecular Weight: 608.86 g/mol
• Exact Mass: 608.43
• IUPAC Name: [(2S)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 10-methylundecanoate
• 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)CCCCCCCCC(C)C
• InChI: InChI=1S/C35H60O8/c1-4-5-12-18-28(36)22-23-31-30(32(38)24-33(31)39)19-14-10-11-16-21-35(41)43-26-29(37)25-42-34(40)20-15-9-7-6-8-13-17-27(2)3/h10,14,22-23,27-32,36-38H,4-9,11-13,15-21,24-26H2,1-3H3/b14-10-,23-22+/t28-,29-,30+,31+,32-/m0/s1
• InChIKey: KAXOKEDGAICQCD-BJTXCJSMSA-N
• XLogP: 6.39
• TPSA: 130.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.86
LogP ≤ 5	6.39
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)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 10-methylundecanoate?

The IUPAC name of [(2S)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 10-methylundecanoate (CID 157006472) is [(2S)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 10-methylundecanoate.

What is the SMILES notation for [(2S)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 10-methylundecanoate?

The canonical SMILES for [(2S)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 10-methylundecanoate 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)CCCCCCCCC(C)C.

What is the InChIKey of [(2S)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 10-methylundecanoate?

The InChIKey is KAXOKEDGAICQCD-BJTXCJSMSA-N. The full InChI is InChI=1S/C35H60O8/c1-4-5-12-18-28(36)22-23-31-30(32(38)24-33(31)39)19-14-10-11-16-21-35(41)43-26-29(37)25-42-34(40)20-15-9-7-6-8-13-17-27(2)3/h10,14,22-23,27-32,36-38H,4-9,11-13,15-21,24-26H2,1-3H3/b14-10-,23-22+/t28-,29-,30+,31+,32-/m0/s1.

What are the key properties of [(2S)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 10-methylundecanoate?

[(2S)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 10-methylundecanoate has a molecular weight of 608.86 g/mol, XLogP of 6.39, 25 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 10-methylundecanoate is sourced from PubChem (CID 157006472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).