[(2R)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate

C44H81O13P — CID 134761502

About [(2R)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate

[(2R)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate (PubChem CID 134761502) has the molecular formula C44H81O13P and a molecular weight of 849.09 g/mol. Its IUPAC name is [(2R)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate
• PubChem CID: 134761502
• Molecular Formula: C44H81O13P
• Molecular Weight: 849.09 g/mol
• Exact Mass: 848.54
• IUPAC Name: [(2R)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate
• SMILES: CCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)56-36(35-55-58(52,53)57-44-42(50)40(48)39(47)41(49)43(44)51)34-54-37(45)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,16,18,36,39-44,47-51H,3-9,11,13-15,17,19-35H2,1-2H3,(H,52,53)/b12-10+,18-16+/t36-,39?,40+,41?,42?,43?,44?/m1/s1
• InChIKey: QNFSLWANOFKMNA-UJLWAXTLSA-N
• XLogP: 8.45
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 37
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	849.09
LogP ≤ 5	8.45
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)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate?

The IUPAC name of [(2R)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate (CID 134761502) is [(2R)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate.

What is the SMILES notation for [(2R)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate?

The canonical SMILES for [(2R)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate is CCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate?

The InChIKey is QNFSLWANOFKMNA-UJLWAXTLSA-N. The full InChI is InChI=1S/C44H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)56-36(35-55-58(52,53)57-44-42(50)40(48)39(47)41(49)43(44)51)34-54-37(45)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,16,18,36,39-44,47-51H,3-9,11,13-15,17,19-35H2,1-2H3,(H,52,53)/b12-10+,18-16+/t36-,39?,40+,41?,42?,43?,44?/m1/s1.

What are the key properties of [(2R)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate?

[(2R)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate has a molecular weight of 849.09 g/mol, XLogP of 8.45, 37 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate is sourced from PubChem (CID 134761502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).