[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 19-oxodocosanoate

C47H90O17P2 — CID 59521990

About [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 19-oxodocosanoate

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 19-oxodocosanoate (PubChem CID 59521990) has the molecular formula C47H90O17P2 and a molecular weight of 989.17 g/mol. Its IUPAC name is [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 19-oxodocosanoate.

Molecular Properties

• Compound Name: [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 19-oxodocosanoate
• PubChem CID: 59521990
• Molecular Formula: C47H90O17P2
• Molecular Weight: 989.17 g/mol
• Exact Mass: 988.57
• IUPAC Name: [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 19-oxodocosanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(=O)CCC)COP(=O)(O)OC1C(O)[C@@H](OP(=O)(O)O)C(O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C47H90O17P2/c1-3-5-6-7-8-9-10-14-19-22-25-28-31-35-41(50)62-39(37-61-66(58,59)64-47-44(53)42(51)43(52)46(45(47)54)63-65(55,56)57)36-60-40(49)34-30-27-24-21-18-16-13-11-12-15-17-20-23-26-29-33-38(48)32-4-2/h39,42-47,51-54H,3-37H2,1-2H3,(H,58,59)(H2,55,56,57)/t39-,42-,43?,44-,45?,46+,47?/m1/s1
• InChIKey: FXZXUNWGZDISRA-MTZSMCJGSA-N
• XLogP: 9.36
• TPSA: 273.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 44
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	989.17
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 19-oxodocosanoate?

The IUPAC name of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 19-oxodocosanoate (CID 59521990) is [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 19-oxodocosanoate.

What is the SMILES notation for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 19-oxodocosanoate?

The canonical SMILES for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 19-oxodocosanoate is CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(=O)CCC)COP(=O)(O)OC1C(O)[C@@H](OP(=O)(O)O)C(O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 19-oxodocosanoate?

The InChIKey is FXZXUNWGZDISRA-MTZSMCJGSA-N. The full InChI is InChI=1S/C47H90O17P2/c1-3-5-6-7-8-9-10-14-19-22-25-28-31-35-41(50)62-39(37-61-66(58,59)64-47-44(53)42(51)43(52)46(45(47)54)63-65(55,56)57)36-60-40(49)34-30-27-24-21-18-16-13-11-12-15-17-20-23-26-29-33-38(48)32-4-2/h39,42-47,51-54H,3-37H2,1-2H3,(H,58,59)(H2,55,56,57)/t39-,42-,43?,44-,45?,46+,47?/m1/s1.

What are the key properties of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 19-oxodocosanoate?

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 19-oxodocosanoate has a molecular weight of 989.17 g/mol, XLogP of 9.36, 44 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 19-oxodocosanoate is sourced from PubChem (CID 59521990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).