[(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(15-sulfanylpentadecanoyloxy)propan-2-yl] hexadecanoate

C40H78O16P2S — CID 89019922

About [(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(15-sulfanylpentadecanoyloxy)propan-2-yl] hexadecanoate

[(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(15-sulfanylpentadecanoyloxy)propan-2-yl] hexadecanoate (PubChem CID 89019922) has the molecular formula C40H78O16P2S and a molecular weight of 909.06 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(15-sulfanylpentadecanoyloxy)propan-2-yl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(15-sulfanylpentadecanoyloxy)propan-2-yl] hexadecanoate
• PubChem CID: 89019922
• Molecular Formula: C40H78O16P2S
• Molecular Weight: 909.06 g/mol
• Exact Mass: 908.45
• IUPAC Name: [(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(15-sulfanylpentadecanoyloxy)propan-2-yl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCS)COP(=O)(O)OC1C(O)[C@@H](O)C(OP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C40H78O16P2S/c1-2-3-4-5-6-7-8-9-13-16-19-22-25-28-34(42)54-32(30-52-33(41)27-24-21-18-15-12-10-11-14-17-20-23-26-29-59)31-53-58(50,51)56-40-37(45)35(43)39(36(44)38(40)46)55-57(47,48)49/h32,35-40,43-46,59H,2-31H2,1H3,(H,50,51)(H2,47,48,49)/t32-,35-,36+,37?,38-,39?,40?/m1/s1
• InChIKey: YUPZHIFKCHEJCJ-LGMUWDPASA-N
• XLogP: 7.36
• TPSA: 256.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 38
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	909.06
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(15-sulfanylpentadecanoyloxy)propan-2-yl] hexadecanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(15-sulfanylpentadecanoyloxy)propan-2-yl] hexadecanoate (CID 89019922) is [(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(15-sulfanylpentadecanoyloxy)propan-2-yl] hexadecanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(15-sulfanylpentadecanoyloxy)propan-2-yl] hexadecanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(15-sulfanylpentadecanoyloxy)propan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCS)COP(=O)(O)OC1C(O)[C@@H](O)C(OP(=O)(O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(15-sulfanylpentadecanoyloxy)propan-2-yl] hexadecanoate?

The InChIKey is YUPZHIFKCHEJCJ-LGMUWDPASA-N. The full InChI is InChI=1S/C40H78O16P2S/c1-2-3-4-5-6-7-8-9-13-16-19-22-25-28-34(42)54-32(30-52-33(41)27-24-21-18-15-12-10-11-14-17-20-23-26-29-59)31-53-58(50,51)56-40-37(45)35(43)39(36(44)38(40)46)55-57(47,48)49/h32,35-40,43-46,59H,2-31H2,1H3,(H,50,51)(H2,47,48,49)/t32-,35-,36+,37?,38-,39?,40?/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(15-sulfanylpentadecanoyloxy)propan-2-yl] hexadecanoate?

[(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(15-sulfanylpentadecanoyloxy)propan-2-yl] hexadecanoate has a molecular weight of 909.06 g/mol, XLogP of 7.36, 38 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(15-sulfanylpentadecanoyloxy)propan-2-yl] hexadecanoate is sourced from PubChem (CID 89019922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).