[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tridecoxypropan-2-yl] octadecanoate

C40H79O12P — CID 165256776

About [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tridecoxypropan-2-yl] octadecanoate

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tridecoxypropan-2-yl] octadecanoate (PubChem CID 165256776) has the molecular formula C40H79O12P and a molecular weight of 783.03 g/mol. Its IUPAC name is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tridecoxypropan-2-yl] octadecanoate.

Molecular Properties

• Compound Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tridecoxypropan-2-yl] octadecanoate
• PubChem CID: 165256776
• Molecular Formula: C40H79O12P
• Molecular Weight: 783.03 g/mol
• Exact Mass: 782.53
• IUPAC Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tridecoxypropan-2-yl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C40H79O12P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-34(41)51-33(31-49-30-28-26-24-22-20-14-12-10-8-6-4-2)32-50-53(47,48)52-40-38(45)36(43)35(42)37(44)39(40)46/h33,35-40,42-46H,3-32H2,1-2H3,(H,47,48)
• InChIKey: MQPFHMQQUJEKRS-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 36
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	783.03
LogP ≤ 5	7.81
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 [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tridecoxypropan-2-yl] octadecanoate?

The IUPAC name of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tridecoxypropan-2-yl] octadecanoate (CID 165256776) is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tridecoxypropan-2-yl] octadecanoate.

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

The canonical SMILES for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tridecoxypropan-2-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O.

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

The InChIKey is MQPFHMQQUJEKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H79O12P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-34(41)51-33(31-49-30-28-26-24-22-20-14-12-10-8-6-4-2)32-50-53(47,48)52-40-38(45)36(43)35(42)37(44)39(40)46/h33,35-40,42-46H,3-32H2,1-2H3,(H,47,48).

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

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tridecoxypropan-2-yl] octadecanoate has a molecular weight of 783.03 g/mol, XLogP of 7.81, 36 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tridecoxypropan-2-yl] octadecanoate is sourced from PubChem (CID 165256776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).