[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-nonadec-9-enoate

C44H79O13P — CID 134778122

About [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-nonadec-9-enoate

[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-nonadec-9-enoate (PubChem CID 134778122) has the molecular formula C44H79O13P and a molecular weight of 847.08 g/mol. Its IUPAC name is [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-nonadec-9-enoate.

Molecular Properties

• Compound Name: [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-nonadec-9-enoate
• PubChem CID: 134778122
• Molecular Formula: C44H79O13P
• Molecular Weight: 847.08 g/mol
• Exact Mass: 846.53
• IUPAC Name: [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-nonadec-9-enoate
• SMILES: CCCCCCCC/C=C/C/C=C/CCC(=O)OC(COC(=O)CCCCCCC/C=C/CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O
• InChI: InChI=1S/C44H79O13P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-37(45)54-34-36(35-55-58(52,53)57-44-42(50)40(48)39(47)41(49)43(44)51)56-38(46)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h18-20,23,27,29,36,39-44,47-51H,3-17,21-22,24-26,28,30-35H2,1-2H3,(H,52,53)/b19-18+,23-20+,29-27+/t36?,39?,40-,41?,42?,43?,44?/m0/s1
• InChIKey: XDOBSQCNLIBAAJ-SNZZVLSCSA-N
• XLogP: 8.22
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	847.08
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-nonadec-9-enoate?

The IUPAC name of [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-nonadec-9-enoate (CID 134778122) is [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-nonadec-9-enoate.

What is the SMILES notation for [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-nonadec-9-enoate?

The canonical SMILES for [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-nonadec-9-enoate is CCCCCCCC/C=C/C/C=C/CCC(=O)OC(COC(=O)CCCCCCC/C=C/CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O.

What is the InChIKey of [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-nonadec-9-enoate?

The InChIKey is XDOBSQCNLIBAAJ-SNZZVLSCSA-N. The full InChI is InChI=1S/C44H79O13P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-37(45)54-34-36(35-55-58(52,53)57-44-42(50)40(48)39(47)41(49)43(44)51)56-38(46)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h18-20,23,27,29,36,39-44,47-51H,3-17,21-22,24-26,28,30-35H2,1-2H3,(H,52,53)/b19-18+,23-20+,29-27+/t36?,39?,40-,41?,42?,43?,44?/m0/s1.

What are the key properties of [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-nonadec-9-enoate?

[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-nonadec-9-enoate has a molecular weight of 847.08 g/mol, XLogP of 8.22, 36 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-nonadec-9-enoate is sourced from PubChem (CID 134778122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).