[(2R)-2-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]oxypropyl] nonadecanoate

C50H95O18P — CID 101483942

About [(2R)-2-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]oxypropyl] nonadecanoate

[(2R)-2-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]oxypropyl] nonadecanoate (PubChem CID 101483942) has the molecular formula C50H95O18P and a molecular weight of 1015.27 g/mol. Its IUPAC name is [(2R)-2-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]oxypropyl] nonadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-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]oxypropyl] nonadecanoate
• PubChem CID: 101483942
• Molecular Formula: C50H95O18P
• Molecular Weight: 1015.27 g/mol
• Exact Mass: 1014.63
• IUPAC Name: [(2R)-2-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]oxypropyl] nonadecanoate
• SMILES: CCCCCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H95O18P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-39(52)63-35-37(65-40(53)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2)36-64-69(61,62)68-49-46(59)44(57)43(56)45(58)48(49)67-50-47(60)42(55)41(54)38(34-51)66-50/h37-38,41-51,54-60H,3-36H2,1-2H3,(H,61,62)/t37-,38-,41-,42+,43+,44+,45-,46-,47+,48-,49+,50-/m1/s1
• InChIKey: RLFWTEIVPFRSIC-KRAVLHKQSA-N
• XLogP: 6.72
• TPSA: 288.66 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 42
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1015.27
LogP ≤ 5	6.72
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)-2-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]oxypropyl] nonadecanoate?

The IUPAC name of [(2R)-2-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]oxypropyl] nonadecanoate (CID 101483942) is [(2R)-2-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]oxypropyl] nonadecanoate.

What is the SMILES notation for [(2R)-2-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]oxypropyl] nonadecanoate?

The canonical SMILES for [(2R)-2-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]oxypropyl] nonadecanoate is CCCCCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-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]oxypropyl] nonadecanoate?

The InChIKey is RLFWTEIVPFRSIC-KRAVLHKQSA-N. The full InChI is InChI=1S/C50H95O18P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-39(52)63-35-37(65-40(53)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2)36-64-69(61,62)68-49-46(59)44(57)43(56)45(58)48(49)67-50-47(60)42(55)41(54)38(34-51)66-50/h37-38,41-51,54-60H,3-36H2,1-2H3,(H,61,62)/t37-,38-,41-,42+,43+,44+,45-,46-,47+,48-,49+,50-/m1/s1.

What are the key properties of [(2R)-2-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]oxypropyl] nonadecanoate?

[(2R)-2-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]oxypropyl] nonadecanoate has a molecular weight of 1015.27 g/mol, XLogP of 6.72, 42 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-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]oxypropyl] nonadecanoate is sourced from PubChem (CID 101483942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).