[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-nonadec-9-enoate

C45H81O13P — CID 52927911

About [(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-nonadec-9-enoate

[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-nonadec-9-enoate (PubChem CID 52927911) has the molecular formula C45H81O13P and a molecular weight of 861.10 g/mol. Its IUPAC name is [(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-nonadec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-nonadec-9-enoate
• PubChem CID: 52927911
• Molecular Formula: C45H81O13P
• Molecular Weight: 861.10 g/mol
• Exact Mass: 860.54
• IUPAC Name: [(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-nonadec-9-enoate
• SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O
• InChI: InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h10,12,16,18-20,37,40-45,48-52H,3-9,11,13-15,17,21-36H2,1-2H3,(H,53,54)/b12-10-,18-16-,20-19-/t37-,40?,41-,42?,43?,44?,45?/m1/s1
• InChIKey: UMHDRWUVLJNFHJ-CSQOBWSRSA-N
• XLogP: 8.61
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 37
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	861.10
LogP ≤ 5	8.61
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-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-nonadec-9-enoate?

The IUPAC name of [(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-nonadec-9-enoate (CID 52927911) is [(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-nonadec-9-enoate.

What is the SMILES notation for [(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-nonadec-9-enoate?

The canonical SMILES for [(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-nonadec-9-enoate is CCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O.

What is the InChIKey of [(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-nonadec-9-enoate?

The InChIKey is UMHDRWUVLJNFHJ-CSQOBWSRSA-N. The full InChI is InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h10,12,16,18-20,37,40-45,48-52H,3-9,11,13-15,17,21-36H2,1-2H3,(H,53,54)/b12-10-,18-16-,20-19-/t37-,40?,41-,42?,43?,44?,45?/m1/s1.

What are the key properties of [(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-nonadec-9-enoate?

[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-nonadec-9-enoate has a molecular weight of 861.10 g/mol, XLogP of 8.61, 37 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-nonadec-9-enoate is sourced from PubChem (CID 52927911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).