[1-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-3-(10-methyloctadecanoyloxy)propan-2-yl] nonadecanoate

C59H111O23P — CID 162968994

About [1-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-3-(10-methyloctadecanoyloxy)propan-2-yl] nonadecanoate

[1-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-3-(10-methyloctadecanoyloxy)propan-2-yl] nonadecanoate (PubChem CID 162968994) has the molecular formula C59H111O23P and a molecular weight of 1219.49 g/mol. Its IUPAC name is [1-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-3-(10-methyloctadecanoyloxy)propan-2-yl] nonadecanoate.

Molecular Properties

• Compound Name: [1-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-3-(10-methyloctadecanoyloxy)propan-2-yl] nonadecanoate
• PubChem CID: 162968994
• Molecular Formula: C59H111O23P
• Molecular Weight: 1219.49 g/mol
• Exact Mass: 1218.73
• IUPAC Name: [1-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-3-(10-methyloctadecanoyloxy)propan-2-yl] nonadecanoate
• SMILES: CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC(C)CCCCCCCC)COP(=O)(O)OC1C(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C59H111O23P/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-27-31-35-45(63)77-41(38-75-44(62)34-30-26-23-22-25-29-33-40(3)32-28-24-11-9-7-5-2)39-76-83(73,74)82-57-55(80-58-53(71)48(66)46(64)42(36-60)78-58)51(69)50(68)52(70)56(57)81-59-54(72)49(67)47(65)43(37-61)79-59/h40-43,46-61,64-72H,4-39H2,1-3H3,(H,73,74)
• InChIKey: GHFXVUHSDJUDTH-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 367.81 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 47
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1219.49
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-3-(10-methyloctadecanoyloxy)propan-2-yl] nonadecanoate?

The IUPAC name of [1-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-3-(10-methyloctadecanoyloxy)propan-2-yl] nonadecanoate (CID 162968994) is [1-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-3-(10-methyloctadecanoyloxy)propan-2-yl] nonadecanoate.

What is the SMILES notation for [1-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-3-(10-methyloctadecanoyloxy)propan-2-yl] nonadecanoate?

The canonical SMILES for [1-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-3-(10-methyloctadecanoyloxy)propan-2-yl] nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC(C)CCCCCCCC)COP(=O)(O)OC1C(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [1-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-3-(10-methyloctadecanoyloxy)propan-2-yl] nonadecanoate?

The InChIKey is GHFXVUHSDJUDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H111O23P/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-27-31-35-45(63)77-41(38-75-44(62)34-30-26-23-22-25-29-33-40(3)32-28-24-11-9-7-5-2)39-76-83(73,74)82-57-55(80-58-53(71)48(66)46(64)42(36-60)78-58)51(69)50(68)52(70)56(57)81-59-54(72)49(67)47(65)43(37-61)79-59/h40-43,46-61,64-72H,4-39H2,1-3H3,(H,73,74).

What are the key properties of [1-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-3-(10-methyloctadecanoyloxy)propan-2-yl] nonadecanoate?

[1-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-3-(10-methyloctadecanoyloxy)propan-2-yl] nonadecanoate has a molecular weight of 1219.49 g/mol, XLogP of 5.57, 47 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-3-(10-methyloctadecanoyloxy)propan-2-yl] nonadecanoate is sourced from PubChem (CID 162968994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).