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

C48H89O13P — CID 52928131

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

[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] docosanoate (PubChem CID 52928131) has the molecular formula C48H89O13P and a molecular weight of 905.20 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] docosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] docosanoate
• PubChem CID: 52928131
• Molecular Formula: C48H89O13P
• Molecular Weight: 905.20 g/mol
• Exact Mass: 904.60
• IUPAC Name: [(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] docosanoate
• SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O
• InChI: InChI=1S/C48H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-41(49)58-38-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)60-42(50)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h10,12,16,18,40,43-48,51-55H,3-9,11,13-15,17,19-39H2,1-2H3,(H,56,57)/b12-10-,18-16-/t40-,43?,44-,45?,46?,47?,48?/m1/s1
• InChIKey: XCWRCJLKOSLVPG-ZHWFLAHUSA-N
• XLogP: 10.01
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 41
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	905.20
LogP ≤ 5	10.01
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] docosanoate?

The IUPAC name of [(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] docosanoate (CID 52928131) is [(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] docosanoate.

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] docosanoate?

The canonical SMILES for [(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] docosanoate is CCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)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] docosanoate?

The InChIKey is XCWRCJLKOSLVPG-ZHWFLAHUSA-N. The full InChI is InChI=1S/C48H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-41(49)58-38-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)60-42(50)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h10,12,16,18,40,43-48,51-55H,3-9,11,13-15,17,19-39H2,1-2H3,(H,56,57)/b12-10-,18-16-/t40-,43?,44-,45?,46?,47?,48?/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] docosanoate?

[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] docosanoate has a molecular weight of 905.20 g/mol, XLogP of 10.01, 41 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] docosanoate is sourced from PubChem (CID 52928131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).