[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] 10-methyloctadecanoate

C50H95O18P — CID 102080730

About [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] 10-methyloctadecanoate

[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] 10-methyloctadecanoate (PubChem CID 102080730) has the molecular formula C50H95O18P and a molecular weight of 1015.27 g/mol. Its IUPAC name is [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] 10-methyloctadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] 10-methyloctadecanoate
• PubChem CID: 102080730
• Molecular Formula: C50H95O18P
• Molecular Weight: 1015.27 g/mol
• Exact Mass: 1014.63
• IUPAC Name: [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] 10-methyloctadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCC(C)CCCCCCCC
• InChI: InChI=1S/C50H95O18P/c1-4-6-8-10-12-13-14-15-16-17-18-23-27-31-39(52)63-34-37(65-40(53)32-28-24-20-19-22-26-30-36(3)29-25-21-11-9-7-5-2)35-64-69(61,62)68-49-46(59)44(57)43(56)45(58)48(49)67-50-47(60)42(55)41(54)38(33-51)66-50/h36-38,41-51,54-60H,4-35H2,1-3H3,(H,61,62)/t36?,37-,38-,41-,42+,43+,44+,45-,46-,47+,48-,49+,50-/m1/s1
• InChIKey: NHXRMLZEPCWKIK-OSBORAKESA-N
• XLogP: 6.57
• TPSA: 288.66 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 41
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1015.27
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

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 [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] 10-methyloctadecanoate?

The IUPAC name of [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] 10-methyloctadecanoate (CID 102080730) is [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] 10-methyloctadecanoate.

What is the SMILES notation for [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] 10-methyloctadecanoate?

The canonical SMILES for [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] 10-methyloctadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCC(C)CCCCCCCC.

What is the InChIKey of [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] 10-methyloctadecanoate?

The InChIKey is NHXRMLZEPCWKIK-OSBORAKESA-N. The full InChI is InChI=1S/C50H95O18P/c1-4-6-8-10-12-13-14-15-16-17-18-23-27-31-39(52)63-34-37(65-40(53)32-28-24-20-19-22-26-30-36(3)29-25-21-11-9-7-5-2)35-64-69(61,62)68-49-46(59)44(57)43(56)45(58)48(49)67-50-47(60)42(55)41(54)38(33-51)66-50/h36-38,41-51,54-60H,4-35H2,1-3H3,(H,61,62)/t36?,37-,38-,41-,42+,43+,44+,45-,46-,47+,48-,49+,50-/m1/s1.

What are the key properties of [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] 10-methyloctadecanoate?

[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] 10-methyloctadecanoate has a molecular weight of 1015.27 g/mol, XLogP of 6.57, 41 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] 10-methyloctadecanoate is sourced from PubChem (CID 102080730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).