[1-decanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-henicos-11-enoate

C40H75O13P — CID 138207959

About [1-decanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-henicos-11-enoate

[1-decanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-henicos-11-enoate (PubChem CID 138207959) has the molecular formula C40H75O13P and a molecular weight of 795.00 g/mol. Its IUPAC name is [1-decanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-henicos-11-enoate.

Molecular Properties

• Compound Name: [1-decanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-henicos-11-enoate
• PubChem CID: 138207959
• Molecular Formula: C40H75O13P
• Molecular Weight: 795.00 g/mol
• Exact Mass: 794.49
• IUPAC Name: [1-decanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-henicos-11-enoate
• SMILES: CCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C40H75O13P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-29-34(42)52-32(30-50-33(41)28-26-24-22-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(43)37(45)39(40)47/h15-16,32,35-40,43-47H,3-14,17-31H2,1-2H3,(H,48,49)/b16-15-
• InChIKey: LZXBYIKMNILUKK-NXVVXOECSA-N
• XLogP: 7.11
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 34
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	795.00
LogP ≤ 5	7.11
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-decanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-henicos-11-enoate?

The IUPAC name of [1-decanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-henicos-11-enoate (CID 138207959) is [1-decanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-henicos-11-enoate.

What is the SMILES notation for [1-decanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-henicos-11-enoate?

The canonical SMILES for [1-decanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-henicos-11-enoate is CCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O.

What is the InChIKey of [1-decanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-henicos-11-enoate?

The InChIKey is LZXBYIKMNILUKK-NXVVXOECSA-N. The full InChI is InChI=1S/C40H75O13P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-29-34(42)52-32(30-50-33(41)28-26-24-22-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(43)37(45)39(40)47/h15-16,32,35-40,43-47H,3-14,17-31H2,1-2H3,(H,48,49)/b16-15-.

What are the key properties of [1-decanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-henicos-11-enoate?

[1-decanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-henicos-11-enoate has a molecular weight of 795.00 g/mol, XLogP of 7.11, 34 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-decanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-henicos-11-enoate is sourced from PubChem (CID 138207959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).