[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-heptadec-9-enoate

C42H79O13P — CID 52927675

About [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-heptadec-9-enoate

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-heptadec-9-enoate (PubChem CID 52927675) has the molecular formula C42H79O13P and a molecular weight of 823.05 g/mol. Its IUPAC name is [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-heptadec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-heptadec-9-enoate
• PubChem CID: 52927675
• Molecular Formula: C42H79O13P
• Molecular Weight: 823.05 g/mol
• Exact Mass: 822.53
• IUPAC Name: [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-heptadec-9-enoate
• SMILES: CCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C42H79O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(43)52-32-34(33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49)54-36(44)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h15,17,34,37-42,45-49H,3-14,16,18-33H2,1-2H3,(H,50,51)/b17-15-/t34-,37?,38-,39?,40?,41?,42?/m1/s1
• InChIKey: NVSJINZWYKJPMB-PNUCHAMSSA-N
• XLogP: 7.89
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	823.05
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-heptadec-9-enoate?

The IUPAC name of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-heptadec-9-enoate (CID 52927675) is [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-heptadec-9-enoate.

What is the SMILES notation for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-heptadec-9-enoate?

The canonical SMILES for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-heptadec-9-enoate is CCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-heptadec-9-enoate?

The InChIKey is NVSJINZWYKJPMB-PNUCHAMSSA-N. The full InChI is InChI=1S/C42H79O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(43)52-32-34(33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49)54-36(44)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h15,17,34,37-42,45-49H,3-14,16,18-33H2,1-2H3,(H,50,51)/b17-15-/t34-,37?,38-,39?,40?,41?,42?/m1/s1.

What are the key properties of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-heptadec-9-enoate?

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-heptadec-9-enoate has a molecular weight of 823.05 g/mol, XLogP of 7.89, 36 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-heptadec-9-enoate is sourced from PubChem (CID 52927675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).