[1-[(Z)-hexadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] octadecanoate

C43H83O12P — CID 165248760

About [1-[(Z)-hexadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] octadecanoate

[1-[(Z)-hexadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] octadecanoate (PubChem CID 165248760) has the molecular formula C43H83O12P and a molecular weight of 823.10 g/mol. Its IUPAC name is [1-[(Z)-hexadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] octadecanoate.

Molecular Properties

• Compound Name: [1-[(Z)-hexadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] octadecanoate
• PubChem CID: 165248760
• Molecular Formula: C43H83O12P
• Molecular Weight: 823.10 g/mol
• Exact Mass: 822.56
• IUPAC Name: [1-[(Z)-hexadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] octadecanoate
• SMILES: CCCCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C43H83O12P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(44)54-36(34-52-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)35-53-56(50,51)55-43-41(48)39(46)38(45)40(47)42(43)49/h14,16,36,38-43,45-49H,3-13,15,17-35H2,1-2H3,(H,50,51)/b16-14-
• InChIKey: LKNSGGPYQZLOBB-PEZBUJJGSA-N
• XLogP: 8.75
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 38
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	823.10
LogP ≤ 5	8.75
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-[(Z)-hexadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] octadecanoate?

The IUPAC name of [1-[(Z)-hexadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] octadecanoate (CID 165248760) is [1-[(Z)-hexadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] octadecanoate.

What is the SMILES notation for [1-[(Z)-hexadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] octadecanoate?

The canonical SMILES for [1-[(Z)-hexadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] octadecanoate is CCCCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[(Z)-hexadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] octadecanoate?

The InChIKey is LKNSGGPYQZLOBB-PEZBUJJGSA-N. The full InChI is InChI=1S/C43H83O12P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(44)54-36(34-52-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)35-53-56(50,51)55-43-41(48)39(46)38(45)40(47)42(43)49/h14,16,36,38-43,45-49H,3-13,15,17-35H2,1-2H3,(H,50,51)/b16-14-.

What are the key properties of [1-[(Z)-hexadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] octadecanoate?

[1-[(Z)-hexadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] octadecanoate has a molecular weight of 823.10 g/mol, XLogP of 8.75, 38 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(Z)-hexadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] octadecanoate is sourced from PubChem (CID 165248760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).