[6-[2-[(3-hexadecanoyloxy-2-octadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-methyloctadecanoate

C74H139O24P — CID 164500315

About [6-[2-[(3-hexadecanoyloxy-2-octadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-methyloctadecanoate

[6-[2-[(3-hexadecanoyloxy-2-octadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-methyloctadecanoate (PubChem CID 164500315) has the molecular formula C74H139O24P and a molecular weight of 1443.88 g/mol. Its IUPAC name is [6-[2-[(3-hexadecanoyloxy-2-octadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-methyloctadecanoate.

Molecular Properties

• Compound Name: [6-[2-[(3-hexadecanoyloxy-2-octadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-methyloctadecanoate
• PubChem CID: 164500315
• Molecular Formula: C74H139O24P
• Molecular Weight: 1443.88 g/mol
• Exact Mass: 1442.94
• IUPAC Name: [6-[2-[(3-hexadecanoyloxy-2-octadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-methyloctadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C(O)C1OC1OC(COC(=O)CCCCCCCCC(C)CCCCCCCC)C(O)C(O)C1O
• InChI: InChI=1S/C74H139O24P/c1-5-8-11-14-17-19-21-23-24-26-28-30-32-39-44-49-60(78)93-55(51-90-58(76)47-42-37-31-29-27-25-22-20-18-15-12-9-6-2)52-92-99(88,89)98-72-70(96-73-68(86)63(81)61(79)56(50-75)94-73)66(84)65(83)67(85)71(72)97-74-69(87)64(82)62(80)57(95-74)53-91-59(77)48-43-38-34-33-36-41-46-54(4)45-40-35-16-13-10-7-3/h54-57,61-75,79-87H,5-53H2,1-4H3,(H,88,89)
• InChIKey: ZGAVDCFWPLYYJN-UHFFFAOYSA-N
• XLogP: 11.21
• TPSA: 373.88 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 61
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1443.88
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[2-[(3-hexadecanoyloxy-2-octadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-methyloctadecanoate?

The IUPAC name of [6-[2-[(3-hexadecanoyloxy-2-octadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-methyloctadecanoate (CID 164500315) is [6-[2-[(3-hexadecanoyloxy-2-octadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-methyloctadecanoate.

What is the SMILES notation for [6-[2-[(3-hexadecanoyloxy-2-octadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-methyloctadecanoate?

The canonical SMILES for [6-[2-[(3-hexadecanoyloxy-2-octadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-methyloctadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C(O)C1OC1OC(COC(=O)CCCCCCCCC(C)CCCCCCCC)C(O)C(O)C1O.

What is the InChIKey of [6-[2-[(3-hexadecanoyloxy-2-octadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-methyloctadecanoate?

The InChIKey is ZGAVDCFWPLYYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H139O24P/c1-5-8-11-14-17-19-21-23-24-26-28-30-32-39-44-49-60(78)93-55(51-90-58(76)47-42-37-31-29-27-25-22-20-18-15-12-9-6-2)52-92-99(88,89)98-72-70(96-73-68(86)63(81)61(79)56(50-75)94-73)66(84)65(83)67(85)71(72)97-74-69(87)64(82)62(80)57(95-74)53-91-59(77)48-43-38-34-33-36-41-46-54(4)45-40-35-16-13-10-7-3/h54-57,61-75,79-87H,5-53H2,1-4H3,(H,88,89).

What are the key properties of [6-[2-[(3-hexadecanoyloxy-2-octadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-methyloctadecanoate?

[6-[2-[(3-hexadecanoyloxy-2-octadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-methyloctadecanoate has a molecular weight of 1443.88 g/mol, XLogP of 11.21, 61 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[(3-hexadecanoyloxy-2-octadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-methyloctadecanoate is sourced from PubChem (CID 164500315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).