[1-hexadecanoyloxy-3-[hydroxy(2,3,4,5,6-pentahydroxyhexoxy)phosphoryl]oxypropan-2-yl] octadec-9-enoate

C43H83O13P — CID 123607465

About [1-hexadecanoyloxy-3-[hydroxy(2,3,4,5,6-pentahydroxyhexoxy)phosphoryl]oxypropan-2-yl] octadec-9-enoate

[1-hexadecanoyloxy-3-[hydroxy(2,3,4,5,6-pentahydroxyhexoxy)phosphoryl]oxypropan-2-yl] octadec-9-enoate (PubChem CID 123607465) has the molecular formula C43H83O13P and a molecular weight of 839.10 g/mol. Its IUPAC name is [1-hexadecanoyloxy-3-[hydroxy(2,3,4,5,6-pentahydroxyhexoxy)phosphoryl]oxypropan-2-yl] octadec-9-enoate.

Molecular Properties

• Compound Name: [1-hexadecanoyloxy-3-[hydroxy(2,3,4,5,6-pentahydroxyhexoxy)phosphoryl]oxypropan-2-yl] octadec-9-enoate
• PubChem CID: 123607465
• Molecular Formula: C43H83O13P
• Molecular Weight: 839.10 g/mol
• Exact Mass: 838.56
• IUPAC Name: [1-hexadecanoyloxy-3-[hydroxy(2,3,4,5,6-pentahydroxyhexoxy)phosphoryl]oxypropan-2-yl] octadec-9-enoate
• SMILES: CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)C(O)C(O)C(O)CO
• InChI: InChI=1S/C43H83O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(48)56-37(35-54-57(51,52)55-36-39(46)43(50)42(49)38(45)33-44)34-53-40(47)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-39,42-46,49-50H,3-16,19-36H2,1-2H3,(H,51,52)
• InChIKey: GMSGNTSZWDDTCU-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 42
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	839.10
LogP ≤ 5	8.53
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 [1-hexadecanoyloxy-3-[hydroxy(2,3,4,5,6-pentahydroxyhexoxy)phosphoryl]oxypropan-2-yl] octadec-9-enoate?

The IUPAC name of [1-hexadecanoyloxy-3-[hydroxy(2,3,4,5,6-pentahydroxyhexoxy)phosphoryl]oxypropan-2-yl] octadec-9-enoate (CID 123607465) is [1-hexadecanoyloxy-3-[hydroxy(2,3,4,5,6-pentahydroxyhexoxy)phosphoryl]oxypropan-2-yl] octadec-9-enoate.

What is the SMILES notation for [1-hexadecanoyloxy-3-[hydroxy(2,3,4,5,6-pentahydroxyhexoxy)phosphoryl]oxypropan-2-yl] octadec-9-enoate?

The canonical SMILES for [1-hexadecanoyloxy-3-[hydroxy(2,3,4,5,6-pentahydroxyhexoxy)phosphoryl]oxypropan-2-yl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)C(O)C(O)C(O)CO.

What is the InChIKey of [1-hexadecanoyloxy-3-[hydroxy(2,3,4,5,6-pentahydroxyhexoxy)phosphoryl]oxypropan-2-yl] octadec-9-enoate?

The InChIKey is GMSGNTSZWDDTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H83O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(48)56-37(35-54-57(51,52)55-36-39(46)43(50)42(49)38(45)33-44)34-53-40(47)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-39,42-46,49-50H,3-16,19-36H2,1-2H3,(H,51,52).

What are the key properties of [1-hexadecanoyloxy-3-[hydroxy(2,3,4,5,6-pentahydroxyhexoxy)phosphoryl]oxypropan-2-yl] octadec-9-enoate?

[1-hexadecanoyloxy-3-[hydroxy(2,3,4,5,6-pentahydroxyhexoxy)phosphoryl]oxypropan-2-yl] octadec-9-enoate has a molecular weight of 839.10 g/mol, XLogP of 8.53, 42 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hexadecanoyloxy-3-[hydroxy(2,3,4,5,6-pentahydroxyhexoxy)phosphoryl]oxypropan-2-yl] octadec-9-enoate is sourced from PubChem (CID 123607465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).