[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-icosoxypropan-2-yl] heptadecanoate

C46H91O12P — CID 52928463

About [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-icosoxypropan-2-yl] heptadecanoate

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-icosoxypropan-2-yl] heptadecanoate (PubChem CID 52928463) has the molecular formula C46H91O12P and a molecular weight of 867.20 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-icosoxypropan-2-yl] heptadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-icosoxypropan-2-yl] heptadecanoate
• PubChem CID: 52928463
• Molecular Formula: C46H91O12P
• Molecular Weight: 867.20 g/mol
• Exact Mass: 866.62
• IUPAC Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-icosoxypropan-2-yl] heptadecanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H91O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-55-37-39(38-56-59(53,54)58-46-44(51)42(49)41(48)43(50)45(46)52)57-40(47)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h39,41-46,48-52H,3-38H2,1-2H3,(H,53,54)/t39-,41?,42-,43?,44?,45?,46?/m1/s1
• InChIKey: HUTGXGYTSHBCJI-UWDKVQQMSA-N
• XLogP: 10.15
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 42
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	867.20
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-icosoxypropan-2-yl] heptadecanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-icosoxypropan-2-yl] heptadecanoate (CID 52928463) is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-icosoxypropan-2-yl] heptadecanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-icosoxypropan-2-yl] heptadecanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-icosoxypropan-2-yl] heptadecanoate is CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-icosoxypropan-2-yl] heptadecanoate?

The InChIKey is HUTGXGYTSHBCJI-UWDKVQQMSA-N. The full InChI is InChI=1S/C46H91O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-55-37-39(38-56-59(53,54)58-46-44(51)42(49)41(48)43(50)45(46)52)57-40(47)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h39,41-46,48-52H,3-38H2,1-2H3,(H,53,54)/t39-,41?,42-,43?,44?,45?,46?/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-icosoxypropan-2-yl] heptadecanoate?

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-icosoxypropan-2-yl] heptadecanoate has a molecular weight of 867.20 g/mol, XLogP of 10.15, 42 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-icosoxypropan-2-yl] heptadecanoate is sourced from PubChem (CID 52928463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).