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

C44H81O13P — CID 138264546

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

[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] octadecanoate (PubChem CID 138264546) has the molecular formula C44H81O13P and a molecular weight of 849.09 g/mol. Its IUPAC name is [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] octadecanoate
• PubChem CID: 138264546
• Molecular Formula: C44H81O13P
• Molecular Weight: 849.09 g/mol
• Exact Mass: 848.54
• IUPAC Name: [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] octadecanoate
• SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C44H81O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-37(45)54-34-36(35-55-58(52,53)57-44-42(50)40(48)39(47)41(49)43(44)51)56-38(46)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/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-
• InChIKey: STFPRFGQWNAMDB-XOMYGGGSSA-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 [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] octadecanoate?

The IUPAC name of [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] octadecanoate (CID 138264546) is [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] octadecanoate.

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

The canonical SMILES for [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] octadecanoate is CCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O.

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

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

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

[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] 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 [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] octadecanoate is sourced from PubChem (CID 138264546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).