[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (Z)-heptadec-9-enoate

C46H87O12P — CID 165334863

About [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (Z)-heptadec-9-enoate

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (Z)-heptadec-9-enoate (PubChem CID 165334863) has the molecular formula C46H87O12P and a molecular weight of 863.16 g/mol. Its IUPAC name is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (Z)-heptadec-9-enoate.

Molecular Properties

• Compound Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (Z)-heptadec-9-enoate
• PubChem CID: 165334863
• Molecular Formula: C46H87O12P
• Molecular Weight: 863.16 g/mol
• Exact Mass: 862.59
• IUPAC Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (Z)-heptadec-9-enoate
• SMILES: CCCCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C46H87O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-55-37-39(38-56-59(53,54)58-46-44(51)42(49)41(48)43(50)45(46)52)57-40(47)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h16-19,39,41-46,48-52H,3-15,20-38H2,1-2H3,(H,53,54)/b18-16-,19-17-
• InChIKey: ZIICXFBWDWVDLK-YGGBKCGDSA-N
• XLogP: 9.70
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 40
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	863.16
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (Z)-heptadec-9-enoate?

The IUPAC name of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (Z)-heptadec-9-enoate (CID 165334863) is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (Z)-heptadec-9-enoate.

What is the SMILES notation for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (Z)-heptadec-9-enoate?

The canonical SMILES for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (Z)-heptadec-9-enoate is CCCCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O.

What is the InChIKey of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (Z)-heptadec-9-enoate?

The InChIKey is ZIICXFBWDWVDLK-YGGBKCGDSA-N. The full InChI is InChI=1S/C46H87O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-55-37-39(38-56-59(53,54)58-46-44(51)42(49)41(48)43(50)45(46)52)57-40(47)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h16-19,39,41-46,48-52H,3-15,20-38H2,1-2H3,(H,53,54)/b18-16-,19-17-.

What are the key properties of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (Z)-heptadec-9-enoate?

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (Z)-heptadec-9-enoate has a molecular weight of 863.16 g/mol, XLogP of 9.70, 40 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (Z)-heptadec-9-enoate is sourced from PubChem (CID 165334863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).