[(2S)-2-hydroxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] heptadecanoate

C40H70O6 — CID 157003709

About [(2S)-2-hydroxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] heptadecanoate

[(2S)-2-hydroxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] heptadecanoate (PubChem CID 157003709) has the molecular formula C40H70O6 and a molecular weight of 646.99 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] heptadecanoate.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] heptadecanoate
• PubChem CID: 157003709
• Molecular Formula: C40H70O6
• Molecular Weight: 646.99 g/mol
• Exact Mass: 646.52
• IUPAC Name: [(2S)-2-hydroxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] heptadecanoate
• SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\CC1OC1CCCCC
• InChI: InChI=1S/C40H70O6/c1-3-5-7-8-9-10-11-12-13-14-18-21-24-28-32-39(42)44-34-36(41)35-45-40(43)33-29-25-22-19-16-15-17-20-23-27-31-38-37(46-38)30-26-6-4-2/h15,17,19,22-23,27,36-38,41H,3-14,16,18,20-21,24-26,28-35H2,1-2H3/b17-15-,22-19-,27-23-/t36-,37?,38?/m0/s1
• InChIKey: HTQYBKIUJJXMLY-VVCZXSPXSA-N
• XLogP: 10.66
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 33
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.99
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] heptadecanoate?

The IUPAC name of [(2S)-2-hydroxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] heptadecanoate (CID 157003709) is [(2S)-2-hydroxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] heptadecanoate.

What is the SMILES notation for [(2S)-2-hydroxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] heptadecanoate?

The canonical SMILES for [(2S)-2-hydroxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] heptadecanoate is CCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\CC1OC1CCCCC.

What is the InChIKey of [(2S)-2-hydroxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] heptadecanoate?

The InChIKey is HTQYBKIUJJXMLY-VVCZXSPXSA-N. The full InChI is InChI=1S/C40H70O6/c1-3-5-7-8-9-10-11-12-13-14-18-21-24-28-32-39(42)44-34-36(41)35-45-40(43)33-29-25-22-19-16-15-17-20-23-27-31-38-37(46-38)30-26-6-4-2/h15,17,19,22-23,27,36-38,41H,3-14,16,18,20-21,24-26,28-35H2,1-2H3/b17-15-,22-19-,27-23-/t36-,37?,38?/m0/s1.

What are the key properties of [(2S)-2-hydroxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] heptadecanoate?

[(2S)-2-hydroxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] heptadecanoate has a molecular weight of 646.99 g/mol, XLogP of 10.66, 33 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hydroxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] heptadecanoate is sourced from PubChem (CID 157003709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).