[3-[hydroxy-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-pentadecanoyloxypropyl] heptadec-7-enoate

C47H87O18P — CID 162788926

About [3-[hydroxy-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-pentadecanoyloxypropyl] heptadec-7-enoate

[3-[hydroxy-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-pentadecanoyloxypropyl] heptadec-7-enoate (PubChem CID 162788926) has the molecular formula C47H87O18P and a molecular weight of 971.17 g/mol. Its IUPAC name is [3-[hydroxy-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-pentadecanoyloxypropyl] heptadec-7-enoate.

Molecular Properties

• Compound Name: [3-[hydroxy-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-pentadecanoyloxypropyl] heptadec-7-enoate
• PubChem CID: 162788926
• Molecular Formula: C47H87O18P
• Molecular Weight: 971.17 g/mol
• Exact Mass: 970.56
• IUPAC Name: [3-[hydroxy-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-pentadecanoyloxypropyl] heptadec-7-enoate
• SMILES: CCCCCCCCCC=CCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C47H87O18P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-36(49)60-32-34(62-37(50)30-28-26-24-22-19-16-14-12-10-8-6-4-2)33-61-66(58,59)65-46-43(56)41(54)40(53)42(55)45(46)64-47-44(57)39(52)38(51)35(31-48)63-47/h18,20,34-35,38-48,51-57H,3-17,19,21-33H2,1-2H3,(H,58,59)
• InChIKey: IQMZDUADMZVDEZ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 288.66 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 38
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	971.17
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[hydroxy-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-pentadecanoyloxypropyl] heptadec-7-enoate?

The IUPAC name of [3-[hydroxy-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-pentadecanoyloxypropyl] heptadec-7-enoate (CID 162788926) is [3-[hydroxy-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-pentadecanoyloxypropyl] heptadec-7-enoate.

What is the SMILES notation for [3-[hydroxy-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-pentadecanoyloxypropyl] heptadec-7-enoate?

The canonical SMILES for [3-[hydroxy-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-pentadecanoyloxypropyl] heptadec-7-enoate is CCCCCCCCCC=CCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of [3-[hydroxy-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-pentadecanoyloxypropyl] heptadec-7-enoate?

The InChIKey is IQMZDUADMZVDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H87O18P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-36(49)60-32-34(62-37(50)30-28-26-24-22-19-16-14-12-10-8-6-4-2)33-61-66(58,59)65-46-43(56)41(54)40(53)42(55)45(46)64-47-44(57)39(52)38(51)35(31-48)63-47/h18,20,34-35,38-48,51-57H,3-17,19,21-33H2,1-2H3,(H,58,59).

What are the key properties of [3-[hydroxy-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-pentadecanoyloxypropyl] heptadec-7-enoate?

[3-[hydroxy-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-pentadecanoyloxypropyl] heptadec-7-enoate has a molecular weight of 971.17 g/mol, XLogP of 5.32, 38 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[hydroxy-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-pentadecanoyloxypropyl] heptadec-7-enoate is sourced from PubChem (CID 162788926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).