ethyl (2Z,5E,16R)-16-hydroxy-3-[(1S)-1-hydroxyethyl]-16-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]hexadeca-2,5-dienoate

C37H68O6 — CID 11433461

About ethyl (2Z,5E,16R)-16-hydroxy-3-[(1S)-1-hydroxyethyl]-16-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]hexadeca-2,5-dienoate

ethyl (2Z,5E,16R)-16-hydroxy-3-[(1S)-1-hydroxyethyl]-16-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]hexadeca-2,5-dienoate (PubChem CID 11433461) has the molecular formula C37H68O6 and a molecular weight of 608.95 g/mol. Its IUPAC name is ethyl (2Z,5E,16R)-16-hydroxy-3-[(1S)-1-hydroxyethyl]-16-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]hexadeca-2,5-dienoate.

Molecular Properties

• Compound Name: ethyl (2Z,5E,16R)-16-hydroxy-3-[(1S)-1-hydroxyethyl]-16-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]hexadeca-2,5-dienoate
• PubChem CID: 11433461
• Molecular Formula: C37H68O6
• Molecular Weight: 608.95 g/mol
• Exact Mass: 608.50
• IUPAC Name: ethyl (2Z,5E,16R)-16-hydroxy-3-[(1S)-1-hydroxyethyl]-16-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]hexadeca-2,5-dienoate
• SMILES: CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@H]([C@H](O)CCCCCCCCC/C=C/C/C(=C/C(=O)OCC)[C@H](C)O)O1
• InChI: InChI=1S/C37H68O6/c1-4-6-7-8-9-10-14-17-20-23-26-33(39)35-28-29-36(43-35)34(40)27-24-21-18-15-12-11-13-16-19-22-25-32(31(3)38)30-37(41)42-5-2/h19,22,30-31,33-36,38-40H,4-18,20-21,23-29H2,1-3H3/b22-19+,32-30-/t31-,33-,34+,35-,36+/m0/s1
• InChIKey: NQWKUBVNLFAMRB-VTCWFALCSA-N
• XLogP: 8.89
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.95
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	3
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5E,16R)-16-hydroxy-3-[(1S)-1-hydroxyethyl]-16-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]hexadeca-2,5-dienoate?

The IUPAC name of ethyl (2Z,5E,16R)-16-hydroxy-3-[(1S)-1-hydroxyethyl]-16-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]hexadeca-2,5-dienoate (CID 11433461) is ethyl (2Z,5E,16R)-16-hydroxy-3-[(1S)-1-hydroxyethyl]-16-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]hexadeca-2,5-dienoate.

What is the SMILES notation for ethyl (2Z,5E,16R)-16-hydroxy-3-[(1S)-1-hydroxyethyl]-16-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]hexadeca-2,5-dienoate?

The canonical SMILES for ethyl (2Z,5E,16R)-16-hydroxy-3-[(1S)-1-hydroxyethyl]-16-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]hexadeca-2,5-dienoate is CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@H]([C@H](O)CCCCCCCCC/C=C/C/C(=C/C(=O)OCC)[C@H](C)O)O1.

What is the InChIKey of ethyl (2Z,5E,16R)-16-hydroxy-3-[(1S)-1-hydroxyethyl]-16-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]hexadeca-2,5-dienoate?

The InChIKey is NQWKUBVNLFAMRB-VTCWFALCSA-N. The full InChI is InChI=1S/C37H68O6/c1-4-6-7-8-9-10-14-17-20-23-26-33(39)35-28-29-36(43-35)34(40)27-24-21-18-15-12-11-13-16-19-22-25-32(31(3)38)30-37(41)42-5-2/h19,22,30-31,33-36,38-40H,4-18,20-21,23-29H2,1-3H3/b22-19+,32-30-/t31-,33-,34+,35-,36+/m0/s1.

What are the key properties of ethyl (2Z,5E,16R)-16-hydroxy-3-[(1S)-1-hydroxyethyl]-16-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]hexadeca-2,5-dienoate?

ethyl (2Z,5E,16R)-16-hydroxy-3-[(1S)-1-hydroxyethyl]-16-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]hexadeca-2,5-dienoate has a molecular weight of 608.95 g/mol, XLogP of 8.89, 28 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5E,16R)-16-hydroxy-3-[(1S)-1-hydroxyethyl]-16-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]hexadeca-2,5-dienoate is sourced from PubChem (CID 11433461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).