[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (9E,12E)-heptadeca-9,12-dienoate

C42H77O13P — CID 134753061

About [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (9E,12E)-heptadeca-9,12-dienoate

[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (9E,12E)-heptadeca-9,12-dienoate (PubChem CID 134753061) has the molecular formula C42H77O13P and a molecular weight of 821.04 g/mol. Its IUPAC name is [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (9E,12E)-heptadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (9E,12E)-heptadeca-9,12-dienoate
• PubChem CID: 134753061
• Molecular Formula: C42H77O13P
• Molecular Weight: 821.04 g/mol
• Exact Mass: 820.51
• IUPAC Name: [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (9E,12E)-heptadeca-9,12-dienoate
• SMILES: CCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O
• InChI: InChI=1S/C42H77O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(44)54-34(33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49)32-52-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,15,17,34,37-42,45-49H,3-8,10,12-14,16,18-33H2,1-2H3,(H,50,51)/b11-9+,17-15+/t34-,37?,38-,39?,40?,41?,42?/m1/s1
• InChIKey: NOEVTEKNPZANMY-VFWVUDPUSA-N
• XLogP: 7.67
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 35
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	821.04
LogP ≤ 5	7.67
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-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (9E,12E)-heptadeca-9,12-dienoate?

The IUPAC name of [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (9E,12E)-heptadeca-9,12-dienoate (CID 134753061) is [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (9E,12E)-heptadeca-9,12-dienoate.

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

The canonical SMILES for [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (9E,12E)-heptadeca-9,12-dienoate is CCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O.

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

The InChIKey is NOEVTEKNPZANMY-VFWVUDPUSA-N. The full InChI is InChI=1S/C42H77O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(44)54-34(33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49)32-52-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,15,17,34,37-42,45-49H,3-8,10,12-14,16,18-33H2,1-2H3,(H,50,51)/b11-9+,17-15+/t34-,37?,38-,39?,40?,41?,42?/m1/s1.

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

[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (9E,12E)-heptadeca-9,12-dienoate has a molecular weight of 821.04 g/mol, XLogP of 7.67, 35 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (9E,12E)-heptadeca-9,12-dienoate is sourced from PubChem (CID 134753061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).