[(2R)-2-hydroxy-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate

C43H79O27P — CID 126457674

About [(2R)-2-hydroxy-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate

[(2R)-2-hydroxy-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate (PubChem CID 126457674) has the molecular formula C43H79O27P and a molecular weight of 1059.05 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
• PubChem CID: 126457674
• Molecular Formula: C43H79O27P
• Molecular Weight: 1059.05 g/mol
• Exact Mass: 1058.45
• IUPAC Name: [(2R)-2-hydroxy-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1C(O[C@@H]2OC(CO[C@@H]3OC(CO)[C@H](O)C(O)[C@@H]3O)[C@H](O)C(O)[C@@H]2O)C(O)[C@@H](O)C(O)[C@H]1O[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O
• InChI: InChI=1S/C43H79O27P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(47)62-18-21(46)19-64-71(60,61)70-40-38(68-42-36(58)30(52)27(49)23(17-45)66-42)33(55)32(54)34(56)39(40)69-43-37(59)31(53)28(50)24(67-43)20-63-41-35(57)29(51)26(48)22(16-44)65-41/h21-24,26-46,48-59H,2-20H2,1H3,(H,60,61)/t21-,22?,23?,24?,26+,27-,28+,29?,30?,31?,32+,33?,34?,35+,36-,37+,38-,39?,40+,41-,42-,43+/m1/s1
• InChIKey: BPJFUCJWHOZRPP-SGKQTSSISA-N
• XLogP: -4.84
• TPSA: 440.89 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.05
LogP ≤ 5	-4.84
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	26

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-hydroxy-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate?

The IUPAC name of [(2R)-2-hydroxy-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate (CID 126457674) is [(2R)-2-hydroxy-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate?

The canonical SMILES for [(2R)-2-hydroxy-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1C(O[C@@H]2OC(CO[C@@H]3OC(CO)[C@H](O)C(O)[C@@H]3O)[C@H](O)C(O)[C@@H]2O)C(O)[C@@H](O)C(O)[C@H]1O[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O.

What is the InChIKey of [(2R)-2-hydroxy-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate?

The InChIKey is BPJFUCJWHOZRPP-SGKQTSSISA-N. The full InChI is InChI=1S/C43H79O27P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(47)62-18-21(46)19-64-71(60,61)70-40-38(68-42-36(58)30(52)27(49)23(17-45)66-42)33(55)32(54)34(56)39(40)69-43-37(59)31(53)28(50)24(67-43)20-63-41-35(57)29(51)26(48)22(16-44)65-41/h21-24,26-46,48-59H,2-20H2,1H3,(H,60,61)/t21-,22?,23?,24?,26+,27-,28+,29?,30?,31?,32+,33?,34?,35+,36-,37+,38-,39?,40+,41-,42-,43+/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate?

[(2R)-2-hydroxy-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate has a molecular weight of 1059.05 g/mol, XLogP of -4.84, 30 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate is sourced from PubChem (CID 126457674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).